3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C21H18N4OS2 — CID 1310840

IUPAC3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C21H18N4OS2/c1-13-8-10-15(11-9-13)22-21(27)23-19(26)18-12-17-14(2)24-25(20(17)28-18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,22,23,26,27)
InChIKeyRQLCVKRMURRKAI-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.83
Rot. Bonds3

About 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 1310840) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID1310840
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(NC(=S)NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C21H18N4OS2/c1-13-8-10-15(11-9-13)22-21(27)23-19(26)18-12-17-14(2)24-25(20(17)28-18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,22,23,26,27)
InChIKeyRQLCVKRMURRKAI-UHFFFAOYSA-N
XLogP4.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 46540625
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
methyl 2-[[2-[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781823
3-methyl-1-phenyl-N-(4-piperazin-1-ylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 66819349
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
N-(5-acetamido-2-methoxyphenyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 42091924
N-(4-methylphenyl)-4-[[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 4848832
N-(2-ethylphenyl)-3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 2006111
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145
3-methyl-1-phenyl-N-(4-piperidin-4-ylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 66819584
3-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 66819577
methyl (2R)-3-methyl-2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoate
CID 2520796

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 1310840) is 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1ccc(NC(=S)NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1.
What is the InChIKey of 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is RQLCVKRMURRKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-13-8-10-15(11-9-13)22-21(27)23-19(26)18-12-17-14(2)24-25(20(17)28-18)16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,22,23,26,27).
What are the key properties of 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 406.54 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 1310840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).