4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide

C14H17N3OS — CID 81303476

IUPAC4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(-n2nc(C)c(C)c2C)c1
InChIInChI=1S/C14H17N3OS/c1-8-9(2)16-17(10(8)3)13-7-11(18-4)5-6-12(13)14(15)19/h5-7H,1-4H3,(H2,15,19)
InChIKeyXWICZIZFYBKYTH-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.44
Rot. Bonds3

About 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide

4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide (PubChem CID 81303476) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide
PubChem CID81303476
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(-n2nc(C)c(C)c2C)c1
InChIInChI=1S/C14H17N3OS/c1-8-9(2)16-17(10(8)3)13-7-11(18-4)5-6-12(13)14(15)19/h5-7H,1-4H3,(H2,15,19)
InChIKeyXWICZIZFYBKYTH-UHFFFAOYSA-N
XLogP2.44
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide 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

1-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carbothioamide
CID 82527837
1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide
CID 81303375
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
CID 81302139
3-methoxy-4-(3,4,5-trimethylpyrazol-1-yl)aniline
CID 82513091
ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 81298172
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-2-carboxamide
CID 81306763
2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide
CID 81306234
4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533627
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-4-carboxamide
CID 81306580
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305590
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methoxybenzenecarbothioamide
CID 81305584
5-(trifluoromethyl)-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarboximidamide
CID 61226958

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide (CID 81303476) is 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide is COc1ccc(C(N)=S)c(-n2nc(C)c(C)c2C)c1.
What is the InChIKey of 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide?
The InChIKey is XWICZIZFYBKYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-8-9(2)16-17(10(8)3)13-7-11(18-4)5-6-12(13)14(15)19/h5-7H,1-4H3,(H2,15,19).
What are the key properties of 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide?
4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide has a molecular weight of 275.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3,4,5-trimethylpyrazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 81303476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).