1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C13H16ClFN2O2S — CID 111618756

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)NCC1(O)CCSC1
InChIInChI=1S/C13H16ClFN2O2S/c14-10-5-9(1-2-11(10)15)6-16-12(18)17-7-13(19)3-4-20-8-13/h1-2,5,19H,3-4,6-8H2,(H2,16,17,18)
InChIKeyKOHSHISCXUAHIZ-UHFFFAOYSA-N
MW318.80 g/mol
LogP2.15
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 111618756) has the molecular formula C13H16ClFN2O2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID111618756
Molecular FormulaC13H16ClFN2O2S
Molecular Weight318.80 g/mol
Exact Mass318.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)NCC1(O)CCSC1
InChIInChI=1S/C13H16ClFN2O2S/c14-10-5-9(1-2-11(10)15)6-16-12(18)17-7-13(19)3-4-20-8-13/h1-2,5,19H,3-4,6-8H2,(H2,16,17,18)
InChIKeyKOHSHISCXUAHIZ-UHFFFAOYSA-N
XLogP2.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-3-(methylthio)propyl)urea
CID 71787250
1-[2-(2-Chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981464
1-[(2,4-Dichlorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981478
N-[(3-chloro-4-fluorophenyl)methyl]thiomorpholine-4-carboxamide
CID 53549421
1-[(3-Chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
CID 55589994
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62531397
(4R)-3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62531399
3-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62531917
2-[(3-Chloro-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62532432
3-[(3-Chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779765
1-(4-Fluorobenzyl)-3-(2-hydroxy-2-methyl-4-(methylthio)butyl)urea
CID 71787413
1-[1-(2,5-Difluorophenyl)propyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925069

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 111618756) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is O=C(NCc1ccc(F)c(Cl)c1)NCC1(O)CCSC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is KOHSHISCXUAHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2S/c14-10-5-9(1-2-11(10)15)6-16-12(18)17-7-13(19)3-4-20-8-13/h1-2,5,19H,3-4,6-8H2,(H2,16,17,18).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 318.80 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 111618756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).