1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea

C16H18ClN3O2S — CID 2837015

IUPAC1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
SMILESO=C(NNC(=O)c1sc2ccccc2c1Cl)NC1CCCCC1
InChIInChI=1S/C16H18ClN3O2S/c17-13-11-8-4-5-9-12(11)23-14(13)15(21)19-20-16(22)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,21)(H2,18,20,22)
InChIKeyFVBCXDXCXRHQBY-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.83
Rot. Bonds2

About 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea

1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea (PubChem CID 2837015) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
PubChem CID2837015
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
SMILESO=C(NNC(=O)c1sc2ccccc2c1Cl)NC1CCCCC1
InChIInChI=1S/C16H18ClN3O2S/c17-13-11-8-4-5-9-12(11)23-14(13)15(21)19-20-16(22)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,21)(H2,18,20,22)
InChIKeyFVBCXDXCXRHQBY-UHFFFAOYSA-N
XLogP3.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.83
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

3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
CID 923362
1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea
CID 71905991
3-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1015028
3-chloro-N-cyclopentyloxy-1-benzothiophene-2-carboxamide
CID 83201945
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 3954944
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 7047579
3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 16553936
N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 3677933
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2803219

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea?
The IUPAC name of 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea (CID 2837015) is 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea?
The canonical SMILES for 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea is O=C(NNC(=O)c1sc2ccccc2c1Cl)NC1CCCCC1.
What is the InChIKey of 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea?
The InChIKey is FVBCXDXCXRHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-13-11-8-4-5-9-12(11)23-14(13)15(21)19-20-16(22)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea?
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea has a molecular weight of 351.86 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea is sourced from PubChem (CID 2837015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).