1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea

C15H19ClN2O2S — CID 75444040

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
SMILESCC(C)(O)C(C)(C)NC(=O)Nc1sc2ccccc2c1Cl
InChIInChI=1S/C15H19ClN2O2S/c1-14(2,15(3,4)20)18-13(19)17-12-11(16)9-7-5-6-8-10(9)21-12/h5-8,20H,1-4H3,(H2,17,18,19)
InChIKeyWSYHQRFFHGQVCB-UHFFFAOYSA-N
MW326.85 g/mol
LogP4.23
Rot. Bonds3

About 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea

1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea (PubChem CID 75444040) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
PubChem CID75444040
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
SMILESCC(C)(O)C(C)(C)NC(=O)Nc1sc2ccccc2c1Cl
InChIInChI=1S/C15H19ClN2O2S/c1-14(2,15(3,4)20)18-13(19)17-12-11(16)9-7-5-6-8-10(9)21-12/h5-8,20H,1-4H3,(H2,17,18,19)
InChIKeyWSYHQRFFHGQVCB-UHFFFAOYSA-N
XLogP4.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea (CID 75444040) is 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea is CC(C)(O)C(C)(C)NC(=O)Nc1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea?
The InChIKey is WSYHQRFFHGQVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-14(2,15(3,4)20)18-13(19)17-12-11(16)9-7-5-6-8-10(9)21-12/h5-8,20H,1-4H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea?
1-(3-chloro-1-benzothiophen-2-yl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea has a molecular weight of 326.85 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 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-(3-hydroxy-2,3-dimethylbutan-2-yl)urea is sourced from PubChem (CID 75444040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).