zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea

C18H32N10S4Zn — CID 172987609

IUPACzinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea
SMILESCCC(=S)C/N=C(C)/C(C)=N/NC(=S)NC.CNC([S-])=NN=C(C)C(C)=NN=C([S-])NC.[Zn+2]
InChIInChI=1S/C10H18N4S2.C8H16N6S2.Zn/c1-5-9(15)6-12-7(2)8(3)13-14-10(16)11-4;1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4;/h5-6H2,1-4H3,(H2,11,14,16);1-4H3,(H2,9,13,15)(H2,10,14,16);/q;;+2/p-2/b12-7+,13-8+;;
InChIKeyNIXUOUXOZZXMBT-WWECHUJMSA-L
MW582.18 g/mol
LogP1.68
Rot. Bonds8

About zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea

zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea (PubChem CID 172987609) has the molecular formula C18H32N10S4Zn and a molecular weight of 582.18 g/mol. Its IUPAC name is zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Namezinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea
PubChem CID172987609
Molecular FormulaC18H32N10S4Zn
Molecular Weight582.18 g/mol
Exact Mass580.10
IUPAC Namezinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea
SMILESCCC(=S)C/N=C(C)/C(C)=N/NC(=S)NC.CNC([S-])=NN=C(C)C(C)=NN=C([S-])NC.[Zn+2]
InChIInChI=1S/C10H18N4S2.C8H16N6S2.Zn/c1-5-9(15)6-12-7(2)8(3)13-14-10(16)11-4;1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4;/h5-6H2,1-4H3,(H2,11,14,16);1-4H3,(H2,9,13,15)(H2,10,14,16);/q;;+2/p-2/b12-7+,13-8+;;
InChIKeyNIXUOUXOZZXMBT-WWECHUJMSA-L
XLogP1.68
TPSA122.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.18
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea?
The IUPAC name of zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea (CID 172987609) is zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea.
What is the SMILES notation for zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea?
The canonical SMILES for zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea is CCC(=S)C/N=C(C)/C(C)=N/NC(=S)NC.CNC([S-])=NN=C(C)C(C)=NN=C([S-])NC.[Zn+2].
What is the InChIKey of zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea?
The InChIKey is NIXUOUXOZZXMBT-WWECHUJMSA-L. The full InChI is InChI=1S/C10H18N4S2.C8H16N6S2.Zn/c1-5-9(15)6-12-7(2)8(3)13-14-10(16)11-4;1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4;/h5-6H2,1-4H3,(H2,11,14,16);1-4H3,(H2,9,13,15)(H2,10,14,16);/q;;+2/p-2/b12-7+,13-8+;;.
What are the key properties of zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea?
zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea has a molecular weight of 582.18 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N-methyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;1-methyl-3-[(E)-3-(2-sulfanylidenebutylimino)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 172987609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).