N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide

C12H12N6OS — CID 953461

IUPACN-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCn1nnc(NC(=S)NC(=O)C=Cc2ccccc2)n1
InChIInChI=1S/C12H12N6OS/c1-18-16-11(15-17-18)14-12(20)13-10(19)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H2,13,14,16,19,20)
InChIKeyIUONDHHIZMHRDI-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.74
Rot. Bonds3

About N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide

N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 953461) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID953461
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC NameN-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCn1nnc(NC(=S)NC(=O)C=Cc2ccccc2)n1
InChIInChI=1S/C12H12N6OS/c1-18-16-11(15-17-18)14-12(20)13-10(19)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H2,13,14,16,19,20)
InChIKeyIUONDHHIZMHRDI-UHFFFAOYSA-N
XLogP0.74
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17334434
(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 17334740
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
2-(2-methylphenoxy)-N-[(2-methyltetrazol-5-yl)carbamothioyl]acetamide
CID 9185026
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
N-[(2-methyltetrazol-5-yl)carbamothioyl]butanamide
CID 5200751
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
CID 19166822
N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4108258
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide (CID 953461) is N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide is Cn1nnc(NC(=S)NC(=O)C=Cc2ccccc2)n1.
What is the InChIKey of N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is IUONDHHIZMHRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-18-16-11(15-17-18)14-12(20)13-10(19)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H2,13,14,16,19,20).
What are the key properties of N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 288.34 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 953461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).