1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea

C12H16ClFN2O2S — CID 111105042

IUPAC1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
SMILESO=C(NCCSCCCO)Nc1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O2S/c13-10-8-9(14)2-3-11(10)16-12(18)15-4-7-19-6-1-5-17/h2-3,8,17H,1,4-7H2,(H2,15,16,18)
InChIKeyMXDUGCMRYXOUSV-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.72
Rot. Bonds7

About 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea

1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea (PubChem CID 111105042) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
PubChem CID111105042
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
SMILESO=C(NCCSCCCO)Nc1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O2S/c13-10-8-9(14)2-3-11(10)16-12(18)15-4-7-19-6-1-5-17/h2-3,8,17H,1,4-7H2,(H2,15,16,18)
InChIKeyMXDUGCMRYXOUSV-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
1-(2,4-difluorophenyl)-3-(5-hydroxypentyl)urea
CID 107302722
1-(2,4-difluorophenyl)-3-(6-hydroxyhexyl)urea
CID 103918695
1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
CID 111105028
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
1-(2-chloro-5-fluorophenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110021221
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
1-(5-fluoro-2-methoxyphenyl)-3-(2-propylsulfanylethyl)urea
CID 72885789
N-(4-amino-2-chlorophenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114723
1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431023
(2R)-2-[(2-chloro-4-fluorophenyl)carbamoylamino]-N-propylpropanamide
CID 51981491
1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 4520797

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea (CID 111105042) is 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea is O=C(NCCSCCCO)Nc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea?
The InChIKey is MXDUGCMRYXOUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c13-10-8-9(14)2-3-11(10)16-12(18)15-4-7-19-6-1-5-17/h2-3,8,17H,1,4-7H2,(H2,15,16,18).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea?
1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea has a molecular weight of 306.79 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea is sourced from PubChem (CID 111105042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).