5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide

C13H14ClN5O2S2 — CID 4036777

IUPAC5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nn1c(C)nnc1SC
InChIInChI=1S/C13H14ClN5O2S2/c1-7-16-17-13(23-3)19(7)18-12(22)15-11(20)9-6-8(14)4-5-10(9)21-2/h4-6H,1-3H3,(H2,15,18,20,22)
InChIKeyDQVWOQCIUHGOJT-UHFFFAOYSA-N
MW371.88 g/mol
LogP2.23
Rot. Bonds4

About 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide

5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide (PubChem CID 4036777) has the molecular formula C13H14ClN5O2S2 and a molecular weight of 371.88 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
PubChem CID4036777
Molecular FormulaC13H14ClN5O2S2
Molecular Weight371.88 g/mol
Exact Mass371.03
IUPAC Name5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nn1c(C)nnc1SC
InChIInChI=1S/C13H14ClN5O2S2/c1-7-16-17-13(23-3)19(7)18-12(22)15-11(20)9-6-8(14)4-5-10(9)21-2/h4-6H,1-3H3,(H2,15,18,20,22)
InChIKeyDQVWOQCIUHGOJT-UHFFFAOYSA-N
XLogP2.23
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide
CID 4214182
3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
CID 3498239
2-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide
CID 3528320
5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1121132
3,5-dibromo-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methoxybenzamide
CID 5236414
5-(4-chlorophenyl)-N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]furan-2-carboxamide
CID 4214638
2-methoxy-3-methyl-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzamide
CID 4261896
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N-[(3-acetylphenyl)carbamothioyl]-5-chloro-2-methoxybenzamide
CID 1227606
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide (CID 4036777) is 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nn1c(C)nnc1SC.
What is the InChIKey of 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The InChIKey is DQVWOQCIUHGOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2S2/c1-7-16-17-13(23-3)19(7)18-12(22)15-11(20)9-6-8(14)4-5-10(9)21-2/h4-6H,1-3H3,(H2,15,18,20,22).
What are the key properties of 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide has a molecular weight of 371.88 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4036777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).