1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea

C19H17F3N2O2S — CID 99980858

IUPAC1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@](O)(CNC(=O)Nc1ccccc1C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C19H17F3N2O2S/c1-18(26,16-10-12-6-2-5-9-15(12)27-16)11-23-17(25)24-14-8-4-3-7-13(14)19(20,21)22/h2-10,26H,11H2,1H3,(H2,23,24,25)/t18-/m0/s1
InChIKeyLNIIWLRANWZYFW-SFHVURJKSA-N
MW394.42 g/mol
LogP4.95
Rot. Bonds4

About 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 99980858) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID99980858
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESC[C@](O)(CNC(=O)Nc1ccccc1C(F)(F)F)c1cc2ccccc2s1
InChIInChI=1S/C19H17F3N2O2S/c1-18(26,16-10-12-6-2-5-9-15(12)27-16)11-23-17(25)24-14-8-4-3-7-13(14)19(20,21)22/h2-10,26H,11H2,1H3,(H2,23,24,25)/t18-/m0/s1
InChIKeyLNIIWLRANWZYFW-SFHVURJKSA-N
XLogP4.95
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 99980858) is 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea is C[C@](O)(CNC(=O)Nc1ccccc1C(F)(F)F)c1cc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is LNIIWLRANWZYFW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-18(26,16-10-12-6-2-5-9-15(12)27-16)11-23-17(25)24-14-8-4-3-7-13(14)19(20,21)22/h2-10,26H,11H2,1H3,(H2,23,24,25)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 394.42 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 99980858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).