4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide

C13H15ClN6OS — CID 17099345

IUPAC4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
SMILESCC(C)Cn1nnc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN6OS/c1-8(2)7-20-18-12(17-19-20)16-13(22)15-11(21)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H2,15,16,18,21,22)
InChIKeyVWTJEJCFJLGLDM-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.11
Rot. Bonds4

About 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide

4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide (PubChem CID 17099345) has the molecular formula C13H15ClN6OS and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
PubChem CID17099345
Molecular FormulaC13H15ClN6OS
Molecular Weight338.82 g/mol
Exact Mass338.07
IUPAC Name4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
SMILESCC(C)Cn1nnc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN6OS/c1-8(2)7-20-18-12(17-19-20)16-13(22)15-11(21)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H2,15,16,18,21,22)
InChIKeyVWTJEJCFJLGLDM-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
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

2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
CID 22779173
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17099400
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 9184933
4-(2-methylpropoxy)-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338877
5-(3-chloro-4-methylphenyl)-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 22777137
4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 959838
4-chloro-N-(2-propyltetrazol-5-yl)benzamide
CID 893922
4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 953458
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 9185003
3-propan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 969050
3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931371

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide (CID 17099345) is 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide is CC(C)Cn1nnc(NC(=S)NC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The InChIKey is VWTJEJCFJLGLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6OS/c1-8(2)7-20-18-12(17-19-20)16-13(22)15-11(21)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H2,15,16,18,21,22).
What are the key properties of 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide has a molecular weight of 338.82 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17099345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).