1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea

C18H23ClN4O2S — CID 71905991

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea
SMILESO=C(NCCNC(=O)NC1CCCCC1)Nc1sc2ccccc2c1Cl
InChIInChI=1S/C18H23ClN4O2S/c19-15-13-8-4-5-9-14(13)26-16(15)23-18(25)21-11-10-20-17(24)22-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,20,22,24)(H2,21,23,25)
InChIKeyHJAAZUQTCPAZHO-UHFFFAOYSA-N
MW394.93 g/mol
LogP4.31
Rot. Bonds5

About 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea

1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea (PubChem CID 71905991) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea
PubChem CID71905991
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea
SMILESO=C(NCCNC(=O)NC1CCCCC1)Nc1sc2ccccc2c1Cl
InChIInChI=1S/C18H23ClN4O2S/c19-15-13-8-4-5-9-14(13)26-16(15)23-18(25)21-11-10-20-17(24)22-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,20,22,24)(H2,21,23,25)
InChIKeyHJAAZUQTCPAZHO-UHFFFAOYSA-N
XLogP4.31
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
1-[2-(1-benzothiophen-3-yl)ethyl]-3-cyclohexylurea
CID 112831578
1-(2-anilinoethyl)-3-cyclohexylurea
CID 22978773
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
1-cyclohexyl-3-[2-[(R)-phenylsulfinyl]ethyl]urea
CID 95347748
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 3954944
N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide
CID 16614965
1-[(1S,3R)-3-aminocyclopentyl]-3-[(3-chloro-1-benzothiophen-2-yl)methyl]urea
CID 121499849
methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate
CID 70206197
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721468
N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
CID 60663054
1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
CID 75444040

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea (CID 71905991) is 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea is O=C(NCCNC(=O)NC1CCCCC1)Nc1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea?
The InChIKey is HJAAZUQTCPAZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c19-15-13-8-4-5-9-14(13)26-16(15)23-18(25)21-11-10-20-17(24)22-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea?
1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea has a molecular weight of 394.93 g/mol, XLogP of 4.31, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea is sourced from PubChem (CID 71905991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).