buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)

C49H109N28O6S6+ — CID 158017991

IUPACbuta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)
SMILESC=CC.C=CC.C=CC=C.C=CN.C=CN.C=CN=C.C=CN=C.C=CO.C=CO.C=CS.C=CS.C=NN.C=NN.C=NO.C=NS.C=NS.C=[N+]=O.NC=O.NC=O.NC=S.NC=S.[H]/N=C/C=N/[H].[H]/N=C/N.[H]/N=C/N=C.[H]/N=C/N=C.[H]/N=N/C=C.[H]/N=N/C=C
InChIInChI=1S/C4H6.2C3H5N.2C3H6.5C2H4N2.2C2H5N.2C2H4O.2C2H4S.3CH4N2.CH3NO.CH2NO.2CH3NO.4CH3NS/c3*1-3-4-2;2*1-3-2;2*1-4-2-3;2*1-2-4-3;3-1-2-4;6*1-2-3;2*1-3-2;2-1-3;2*1-2-3;2*2-1-3;2*1-2-3;2*2-1-3/h3-4H,1-2H2;2*3H,1-2H2;2*3H,1H2,2H3;4*2-3H,1H2;1-4H;2*2H,1,3H2;4*2-3H,1H2;2*1-2H2;1H,(H3,2,3);3H,1H2;1H2;2*1H,(H2,2,3);2*3H,1H2;2*1H,(H2,2,3)/q;;;;;;;;;;;;;;;;;;;;+1;;;;;;/b;;;;;2*3-2+;2*4-3+;3-1+,4-2+;;;;;;;;;;;;;;;;;
InChIKeyYGPXEJCPNUACFJ-JCKJLWQMSA-N
MW1379.00 g/mol
LogP9.61
Rot. Bonds8

About buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)

buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene) (PubChem CID 158017991) has the molecular formula C49H109N28O6S6+ and a molecular weight of 1379.00 g/mol. Its IUPAC name is buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene).

Molecular Properties

Compound Namebuta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)
PubChem CID158017991
Molecular FormulaC49H109N28O6S6+
Molecular Weight1379.00 g/mol
Exact Mass1377.74
IUPAC Namebuta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)
SMILESC=CC.C=CC.C=CC=C.C=CN.C=CN.C=CN=C.C=CN=C.C=CO.C=CO.C=CS.C=CS.C=NN.C=NN.C=NO.C=NS.C=NS.C=[N+]=O.NC=O.NC=O.NC=S.NC=S.[H]/N=C/C=N/[H].[H]/N=C/N.[H]/N=C/N=C.[H]/N=C/N=C.[H]/N=N/C=C.[H]/N=N/C=C
InChIInChI=1S/C4H6.2C3H5N.2C3H6.5C2H4N2.2C2H5N.2C2H4O.2C2H4S.3CH4N2.CH3NO.CH2NO.2CH3NO.4CH3NS/c3*1-3-4-2;2*1-3-2;2*1-4-2-3;2*1-2-4-3;3-1-2-4;6*1-2-3;2*1-3-2;2-1-3;2*1-2-3;2*2-1-3;2*1-2-3;2*2-1-3/h3-4H,1-2H2;2*3H,1-2H2;2*3H,1H2,2H3;4*2-3H,1H2;1-4H;2*2H,1,3H2;4*2-3H,1H2;2*1-2H2;1H,(H3,2,3);3H,1H2;1H2;2*1H,(H2,2,3);2*3H,1H2;2*1H,(H2,2,3)/q;;;;;;;;;;;;;;;;;;;;+1;;;;;;/b;;;;;2*3-2+;2*4-3+;3-1+,4-2+;;;;;;;;;;;;;;;;;
InChIKeyYGPXEJCPNUACFJ-JCKJLWQMSA-N
XLogP9.61
TPSA663.09 Ų
H-Bond Donors23
H-Bond Acceptors32
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001379.00
LogP ≤ 59.61
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene) with MolForge

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Related Compounds

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formazan;propan-2-one
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hydrazine;methanimidamide;sulfuric acid
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N-[(1E)-1-amino-2-methylpenta-1,4-dien-3-ylidene]methanimidamide
CID 90453946
(Z)-2,3-dihydroxybut-2-enedioic acid;methanimidamide
CID 159624533
acetaldehyde;buta-1,3-diene
CID 157419668
methanimidamide;nickel
CID 161496739

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)?
The IUPAC name of buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene) (CID 158017991) is buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene).
What is the SMILES notation for buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)?
The canonical SMILES for buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene) is C=CC.C=CC.C=CC=C.C=CN.C=CN.C=CN=C.C=CN=C.C=CO.C=CO.C=CS.C=CS.C=NN.C=NN.C=NO.C=NS.C=NS.C=[N+]=O.NC=O.NC=O.NC=S.NC=S.[H]/N=C/C=N/[H].[H]/N=C/N.[H]/N=C/N=C.[H]/N=C/N=C.[H]/N=N/C=C.[H]/N=N/C=C.
What is the InChIKey of buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)?
The InChIKey is YGPXEJCPNUACFJ-JCKJLWQMSA-N. The full InChI is InChI=1S/C4H6.2C3H5N.2C3H6.5C2H4N2.2C2H5N.2C2H4O.2C2H4S.3CH4N2.CH3NO.CH2NO.2CH3NO.4CH3NS/c3*1-3-4-2;2*1-3-2;2*1-4-2-3;2*1-2-4-3;3-1-2-4;6*1-2-3;2*1-3-2;2-1-3;2*1-2-3;2*2-1-3;2*1-2-3;2*2-1-3/h3-4H,1-2H2;2*3H,1-2H2;2*3H,1H2,2H3;4*2-3H,1H2;1-4H;2*2H,1,3H2;4*2-3H,1H2;2*1-2H2;1H,(H3,2,3);3H,1H2;1H2;2*1H,(H2,2,3);2*3H,1H2;2*1H,(H2,2,3)/q;;;;;;;;;;;;;;;;;;;;+1;;;;;;/b;;;;;2*3-2+;2*4-3+;3-1+,4-2+;;;;;;;;;;;;;;;;;.
What are the key properties of buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene)?
buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene) has a molecular weight of 1379.00 g/mol, XLogP of 9.61, 8 rotatable bonds, 23 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane-1,2-diimine;ethenamine;ethenethiol;ethenol;bis(ethenyldiazene);bis(N-ethenylmethanimine);formamide;methanethioamide;methanimidamide;methylidenehydrazine;N-methylidenehydroxylamine;bis(N-methylidenemethanimidamide);methylidene(oxo)azanium;bis(N-methylidenethiohydroxylamine);bis(prop-1-ene) is sourced from PubChem (CID 158017991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).