2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H19N5OS2 — CID 175836432

IUPAC2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(C)cc1NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C15H19N5OS2/c1-8-10(7-20(2)19-8)17-15(22)18-14-12(13(16)21)9-5-3-4-6-11(9)23-14/h7H,3-6H2,1-2H3,(H2,16,21)(H2,17,18,22)
InChIKeyLEKBTHQVFGMCBA-UHFFFAOYSA-N
MW349.49 g/mol
LogP2.58
Rot. Bonds3

About 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 175836432) has the molecular formula C15H19N5OS2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID175836432
Molecular FormulaC15H19N5OS2
Molecular Weight349.49 g/mol
Exact Mass349.10
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(C)cc1NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C15H19N5OS2/c1-8-10(7-20(2)19-8)17-15(22)18-14-12(13(16)21)9-5-3-4-6-11(9)23-14/h7H,3-6H2,1-2H3,(H2,16,21)(H2,17,18,22)
InChIKeyLEKBTHQVFGMCBA-UHFFFAOYSA-N
XLogP2.58
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
CID 1000913
2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1295315
2-[(2-amino-2-oxoethanethioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17386363
ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 5295336
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(2-bromo-2-methylpropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 114327564
methyl 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8934539
methyl N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamate
CID 2932152
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
CID 19578993
2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222102

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 175836432) is 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nn(C)cc1NC(=S)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LEKBTHQVFGMCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2/c1-8-10(7-20(2)19-8)17-15(22)18-14-12(13(16)21)9-5-3-4-6-11(9)23-14/h7H,3-6H2,1-2H3,(H2,16,21)(H2,17,18,22).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 349.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 175836432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).