1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea

C15H21FN2O2S — CID 75433753

IUPAC1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea
SMILESCC(O)(CNC(=O)NC1CCCSC1)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O2S/c1-15(20,11-4-6-12(16)7-5-11)10-17-14(19)18-13-3-2-8-21-9-13/h4-7,13,20H,2-3,8-10H2,1H3,(H2,17,18,19)
InChIKeyFIYHCBMPQLPVTM-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.23
Rot. Bonds4

About 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea

1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea (PubChem CID 75433753) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea
PubChem CID75433753
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea
SMILESCC(O)(CNC(=O)NC1CCCSC1)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O2S/c1-15(20,11-4-6-12(16)7-5-11)10-17-14(19)18-13-3-2-8-21-9-13/h4-7,13,20H,2-3,8-10H2,1H3,(H2,17,18,19)
InChIKeyFIYHCBMPQLPVTM-UHFFFAOYSA-N
XLogP2.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3-(2-hydroxy-2-phenylpropyl)urea
CID 110664080
1-[2-(4-bromophenyl)-2-hydroxypropyl]-3-cyclopropylurea
CID 110309093
1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(6-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 166243977
1-cyclopentyl-3-[2-(4-fluorophenyl)propan-2-yl]urea
CID 110469730
1-(2-aminoethyl)-3-(thian-3-yl)urea
CID 117234777
1-cycloheptyl-3-[2-(4-fluorophenyl)propan-2-yl]urea
CID 113216151
1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
CID 117234759
1-cyclohexyl-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea
CID 95983514
2-cyclopropyl-2-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-hydroxypropyl]acetamide
CID 110629945
2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid
CID 113364259
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676004
1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(oxan-4-yl)urea
CID 100676018

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea (CID 75433753) is 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea is CC(O)(CNC(=O)NC1CCCSC1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea?
The InChIKey is FIYHCBMPQLPVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-15(20,11-4-6-12(16)7-5-11)10-17-14(19)18-13-3-2-8-21-9-13/h4-7,13,20H,2-3,8-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea?
1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea has a molecular weight of 312.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea is sourced from PubChem (CID 75433753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).