3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

C10H9ClN6OS — CID 931371

IUPAC3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCn1nnc(NC(=S)NC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C10H9ClN6OS/c1-17-15-9(14-16-17)13-10(19)12-8(18)6-3-2-4-7(11)5-6/h2-5H,1H3,(H2,12,13,15,18,19)
InChIKeyGJFKOUHKANYPQA-UHFFFAOYSA-N
MW296.74 g/mol
LogP0.99
Rot. Bonds2

About 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 931371) has the molecular formula C10H9ClN6OS and a molecular weight of 296.74 g/mol. Its IUPAC name is 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID931371
Molecular FormulaC10H9ClN6OS
Molecular Weight296.74 g/mol
Exact Mass296.02
IUPAC Name3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCn1nnc(NC(=S)NC(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C10H9ClN6OS/c1-17-15-9(14-16-17)13-10(19)12-8(18)6-3-2-4-7(11)5-6/h2-5H,1H3,(H2,12,13,15,18,19)
InChIKeyGJFKOUHKANYPQA-UHFFFAOYSA-N
XLogP0.99
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 50.99
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

3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931341
4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 953458
3,5-dichloro-2-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 2024113
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 17334481
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-iodo-N-(2-methyltetrazol-5-yl)benzamide
CID 824051
N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 932803
3-chloro-N-(methylcarbamoylcarbamothioyl)benzamide
CID 2768727
3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 881307
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
3-propan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 969050

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (CID 931371) is 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is Cn1nnc(NC(=S)NC(=O)c2cccc(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is GJFKOUHKANYPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6OS/c1-17-15-9(14-16-17)13-10(19)12-8(18)6-3-2-4-7(11)5-6/h2-5H,1H3,(H2,12,13,15,18,19).
What are the key properties of 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 296.74 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 931371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).