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

C13H16N6OS — CID 959838

IUPAC4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C13H16N6OS/c1-3-8-19-17-12(16-18-19)15-13(21)14-11(20)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,14,15,17,20,21)
InChIKeyIQOCKYGDZRKMCC-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.52
Rot. Bonds4

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

4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 959838) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID959838
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C13H16N6OS/c1-3-8-19-17-12(16-18-19)15-13(21)14-11(20)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,14,15,17,20,21)
InChIKeyIQOCKYGDZRKMCC-UHFFFAOYSA-N
XLogP1.52
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.52
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

4-(2-methylpropoxy)-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338877
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 5109132
3-propan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 969050
3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338872
4-methyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 960237
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]-4-phenylmethoxybenzamide
CID 3422099
4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
CID 17099345
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 9184933
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
CID 4203974

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 959838) is 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2)n1.
What is the InChIKey of 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is IQOCKYGDZRKMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-3-8-19-17-12(16-18-19)15-13(21)14-11(20)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,14,15,17,20,21).
What are the key properties of 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 304.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 959838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).