2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide

C12H13ClN6OS — CID 960258

IUPAC2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnnc1NC(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClN6OS/c1-2-7-19-11(16-17-18-19)15-12(21)14-10(20)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H2,14,15,16,18,20,21)
InChIKeyLFEJXBWEMMPZKD-UHFFFAOYSA-N
MW324.80 g/mol
LogP1.86
Rot. Bonds4

About 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide

2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 960258) has the molecular formula C12H13ClN6OS and a molecular weight of 324.80 g/mol. Its IUPAC name is 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID960258
Molecular FormulaC12H13ClN6OS
Molecular Weight324.80 g/mol
Exact Mass324.06
IUPAC Name2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnnc1NC(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClN6OS/c1-2-7-19-11(16-17-18-19)15-12(21)14-10(20)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H2,14,15,16,18,20,21)
InChIKeyLFEJXBWEMMPZKD-UHFFFAOYSA-N
XLogP1.86
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 51.86
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

5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 4500954
2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 4502180
4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 40616842
(1-propyltetrazol-5-yl)methyl (2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 39968413
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
3-bromo-4-methoxy-N-(1-propyltetrazol-5-yl)benzamide
CID 960223
2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide
CID 1395361
3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 4501921
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 881777
2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197076
N-carbamothioyl-2-chlorobenzamide
CID 3909253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 960258) is 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnnc1NC(=S)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is LFEJXBWEMMPZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6OS/c1-2-7-19-11(16-17-18-19)15-12(21)14-10(20)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H2,14,15,16,18,20,21).
What are the key properties of 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 324.80 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 960258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).