2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid

C12H22N6O2S3 — CID 123524907

IUPAC2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid
SMILESCNC(=S)N/N=C(C)\C(C)=N/NC(=S)NC(CCSC)C(=O)O
InChIInChI=1S/C12H22N6O2S3/c1-7(15-17-11(21)13-3)8(2)16-18-12(22)14-9(10(19)20)5-6-23-4/h9H,5-6H2,1-4H3,(H,19,20)(H2,13,17,21)(H2,14,18,22)/b15-7-,16-8-
InChIKeyLQMQJSZLSVIYJP-DUGOVBPYSA-N
MW378.55 g/mol
LogP0.50
Rot. Bonds8

About 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid

2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid (PubChem CID 123524907) has the molecular formula C12H22N6O2S3 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid
PubChem CID123524907
Molecular FormulaC12H22N6O2S3
Molecular Weight378.55 g/mol
Exact Mass378.10
IUPAC Name2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid
SMILESCNC(=S)N/N=C(C)\C(C)=N/NC(=S)NC(CCSC)C(=O)O
InChIInChI=1S/C12H22N6O2S3/c1-7(15-17-11(21)13-3)8(2)16-18-12(22)14-9(10(19)20)5-6-23-4/h9H,5-6H2,1-4H3,(H,19,20)(H2,13,17,21)(H2,14,18,22)/b15-7-,16-8-
InChIKeyLQMQJSZLSVIYJP-DUGOVBPYSA-N
XLogP0.50
TPSA110.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
CID 71572902
CID 170843089
CID 170843089
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid (CID 123524907) is 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid is CNC(=S)N/N=C(C)\C(C)=N/NC(=S)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LQMQJSZLSVIYJP-DUGOVBPYSA-N. The full InChI is InChI=1S/C12H22N6O2S3/c1-7(15-17-11(21)13-3)8(2)16-18-12(22)14-9(10(19)20)5-6-23-4/h9H,5-6H2,1-4H3,(H,19,20)(H2,13,17,21)(H2,14,18,22)/b15-7-,16-8-.
What are the key properties of 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 378.55 g/mol, XLogP of 0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 123524907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).