4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

C12H14N6OS — CID 953458

IUPAC4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1
InChIInChI=1S/C12H14N6OS/c1-3-8-4-6-9(7-5-8)10(19)13-12(20)14-11-15-17-18(2)16-11/h4-7H,3H2,1-2H3,(H2,13,14,16,19,20)
InChIKeyVMLWTYDMWMADBL-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.90
Rot. Bonds3

About 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 953458) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID953458
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1
InChIInChI=1S/C12H14N6OS/c1-3-8-4-6-9(7-5-8)10(19)13-12(20)14-11-15-17-18(2)16-11/h4-7H,3H2,1-2H3,(H2,13,14,16,19,20)
InChIKeyVMLWTYDMWMADBL-UHFFFAOYSA-N
XLogP0.90
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.90
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-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 959838
3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931371
N-[(2-methyltetrazol-5-yl)carbamothioyl]butanamide
CID 5200751
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 17334481
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 932803
2,2-dimethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]propanamide
CID 933904
4-tert-butyl-N-(2-methyltetrazol-5-yl)benzamide
CID 645076
4-(2-methylpropoxy)-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338877
4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
CID 17099345
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 3422099

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (CID 953458) is 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is CCc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1.
What is the InChIKey of 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is VMLWTYDMWMADBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-3-8-4-6-9(7-5-8)10(19)13-12(20)14-11-15-17-18(2)16-11/h4-7H,3H2,1-2H3,(H2,13,14,16,19,20).
What are the key properties of 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 290.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 953458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).