1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea

C17H19N3O2S — CID 17268199

IUPAC1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
SMILESCc1ccc(NC(=O)NNC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H19N3O2S/c1-11-6-8-13(9-7-11)18-17(22)20-19-16(21)15-10-12-4-2-3-5-14(12)23-15/h6-10H,2-5H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyBGBACCBKYPGYCQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.40
Rot. Bonds2

About 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea

1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea (PubChem CID 17268199) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
PubChem CID17268199
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
SMILESCc1ccc(NC(=O)NNC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H19N3O2S/c1-11-6-8-13(9-7-11)18-17(22)20-19-16(21)15-10-12-4-2-3-5-14(12)23-15/h6-10H,2-5H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyBGBACCBKYPGYCQ-UHFFFAOYSA-N
XLogP3.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 8001025
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18104437
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 24634813
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-methylfuran-2-carbohydrazide
CID 27684174
N-(4-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9153937
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea?
The IUPAC name of 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea (CID 17268199) is 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea?
The canonical SMILES for 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea is Cc1ccc(NC(=O)NNC(=O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea?
The InChIKey is BGBACCBKYPGYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-6-8-13(9-7-11)18-17(22)20-19-16(21)15-10-12-4-2-3-5-14(12)23-15/h6-10H,2-5H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea?
1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea has a molecular weight of 329.43 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea is sourced from PubChem (CID 17268199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).