ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene

C19H31NS2 — CID 177001399

IUPACethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene
SMILESC=C(S)/C=C\N=C\C.C=C/C=c1/scc/c1=C/C.CC.CC
InChIInChI=1S/C9H10S.C6H9NS.2C2H6/c1-3-5-9-8(4-2)6-7-10-9;1-3-7-5-4-6(2)8;2*1-2/h3-7H,1H2,2H3;3-5,8H,2H2,1H3;2*1-2H3/b8-4-,9-5+;5-4-,7-3+;;
InChIKeyKTFYXPNAEGTSRD-UDRRQXNUSA-N
MW337.60 g/mol
LogP5.60
Rot. Bonds3

About ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene

ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene (PubChem CID 177001399) has the molecular formula C19H31NS2 and a molecular weight of 337.60 g/mol. Its IUPAC name is ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene.

Molecular Properties

Compound Nameethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene
PubChem CID177001399
Molecular FormulaC19H31NS2
Molecular Weight337.60 g/mol
Exact Mass337.19
IUPAC Nameethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene
SMILESC=C(S)/C=C\N=C\C.C=C/C=c1/scc/c1=C/C.CC.CC
InChIInChI=1S/C9H10S.C6H9NS.2C2H6/c1-3-5-9-8(4-2)6-7-10-9;1-3-7-5-4-6(2)8;2*1-2/h3-7H,1H2,2H3;3-5,8H,2H2,1H3;2*1-2H3/b8-4-,9-5+;5-4-,7-3+;;
InChIKeyKTFYXPNAEGTSRD-UDRRQXNUSA-N
XLogP5.60
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-but-2-enylidenethiophen-3-ylidene)-N-methylethanimine
CID 123368043
(E)-N-ethenyl-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]sulfanylbut-2-en-1-imine
CID 141955722
(Z)-2-[(3E,5Z)-3-methyl-6-(methylideneamino)hexa-1,3,5-trien-2-yl]sulfanylbut-2-ene-1-thiol
CID 143076305
ethane;3-[(Z)-1-ethenylsulfanylprop-1-enyl]-2H-pyrrole
CID 143157875
N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
CID 167219589
(2E,3Z)-2,3-bis(prop-2-enylidene)thiophene;ethane;N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 177001395
(2E,3Z)-2,3-bis(prop-2-enylidene)thiophene;ethane;(Z)-N-ethenylbut-2-en-1-imine
CID 177001419

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene?
The IUPAC name of ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene (CID 177001399) is ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene.
What is the SMILES notation for ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene?
The canonical SMILES for ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene is C=C(S)/C=C\N=C\C.C=C/C=c1/scc/c1=C/C.CC.CC.
What is the InChIKey of ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene?
The InChIKey is KTFYXPNAEGTSRD-UDRRQXNUSA-N. The full InChI is InChI=1S/C9H10S.C6H9NS.2C2H6/c1-3-5-9-8(4-2)6-7-10-9;1-3-7-5-4-6(2)8;2*1-2/h3-7H,1H2,2H3;3-5,8H,2H2,1H3;2*1-2H3/b8-4-,9-5+;5-4-,7-3+;;.
What are the key properties of ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene?
ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene has a molecular weight of 337.60 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-4-(ethylideneamino)buta-1,3-diene-2-thiol;(2E,3Z)-3-ethylidene-2-prop-2-enylidenethiophene is sourced from PubChem (CID 177001399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).