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

C12H14N6O3S — CID 931341

IUPAC3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1
InChIInChI=1S/C12H14N6O3S/c1-18-16-11(15-17-18)14-12(22)13-10(19)7-4-8(20-2)6-9(5-7)21-3/h4-6H,1-3H3,(H2,13,14,16,19,22)
InChIKeyYBMIYGRIZMSEDI-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.35
Rot. Bonds4

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

3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 931341) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID931341
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC Name3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1
InChIInChI=1S/C12H14N6O3S/c1-18-16-11(15-17-18)14-12(22)13-10(19)7-4-8(20-2)6-9(5-7)21-3/h4-6H,1-3H3,(H2,13,14,16,19,22)
InChIKeyYBMIYGRIZMSEDI-UHFFFAOYSA-N
XLogP0.35
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931371
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-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 2961322
N-[(2-methyltetrazol-5-yl)carbamothioyl]butanamide
CID 5200751
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
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 17334481
3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 4032843
3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338872
N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (CID 931341) is 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is YBMIYGRIZMSEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3S/c1-18-16-11(15-17-18)14-12(22)13-10(19)7-4-8(20-2)6-9(5-7)21-3/h4-6H,1-3H3,(H2,13,14,16,19,22).
What are the key properties of 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 322.35 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 931341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).