2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

C13H15ClN6OS — CID 900460

IUPAC2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1
InChIInChI=1S/C13H15ClN6OS/c1-3-6-20-18-12(17-19-20)16-13(22)15-11(21)9-5-4-8(2)7-10(9)14/h4-5,7H,3,6H2,1-2H3,(H2,15,16,18,21,22)
InChIKeyXEBZZQDCJSBSBJ-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.17
Rot. Bonds4

About 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 900460) has the molecular formula C13H15ClN6OS and a molecular weight of 338.82 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID900460
Molecular FormulaC13H15ClN6OS
Molecular Weight338.82 g/mol
Exact Mass338.07
IUPAC Name2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1
InChIInChI=1S/C13H15ClN6OS/c1-3-6-20-18-12(17-19-20)16-13(22)15-11(21)9-5-4-8(2)7-10(9)14/h4-5,7H,3,6H2,1-2H3,(H2,15,16,18,21,22)
InChIKeyXEBZZQDCJSBSBJ-UHFFFAOYSA-N
XLogP2.17
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 953455
2-chloro-N-(2-propyl-2H-tetrazol-5-yl)benzamide
CID 893153
2-Chloro-N-(1-methyl-1H-tetrazol-5-yl)-benzamide
CID 5076145
2,5-dichloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide
CID 935984
2,4-Dichloro-N-(2-propyl-2H-tetrazol-5-yl)-benzamide
CID 649694
5-chloro-N-[(2-methyl-2H-tetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 935971
2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 936202
2-Chloro-4-methyl-N-(1-propyl-1H-tetrazol-5-yl)-benzamide
CID 954521
3-Chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide
CID 965794
2-chloro-N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16017621
3-Chloro-N-(2-propyl-2H-tetrazol-5-yl)-benzamide
CID 956334
3-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 836133

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 900460) is 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1.
What is the InChIKey of 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is XEBZZQDCJSBSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6OS/c1-3-6-20-18-12(17-19-20)16-13(22)15-11(21)9-5-4-8(2)7-10(9)14/h4-5,7H,3,6H2,1-2H3,(H2,15,16,18,21,22).
What are the key properties of 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 338.82 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 900460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).