1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea

C10H11ClF2N2OS — CID 2327059

IUPAC1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCCl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C10H11ClF2N2OS/c11-5-6-14-10(16)15-7-1-3-8(4-2-7)17-9(12)13/h1-4,9H,5-6H2,(H2,14,15,16)
InChIKeyGCMUDPHPNRGNEE-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.36
Rot. Bonds5

About 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea

1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea (PubChem CID 2327059) has the molecular formula C10H11ClF2N2OS and a molecular weight of 280.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea
PubChem CID2327059
Molecular FormulaC10H11ClF2N2OS
Molecular Weight280.73 g/mol
Exact Mass280.02
IUPAC Name1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCCl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C10H11ClF2N2OS/c11-5-6-14-10(16)15-7-1-3-8(4-2-7)17-9(12)13/h1-4,9H,5-6H2,(H2,14,15,16)
InChIKeyGCMUDPHPNRGNEE-UHFFFAOYSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 43440240
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
1-(2-chlorophenyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea
CID 4852232
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
(2R)-1-N,2-N-bis[4-(difluoromethylsulfanyl)phenyl]-3-methylidenecyclopropane-1,2-dicarboxamide
CID 42917162
N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
2-[[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 18083018
2-(3,4-dichlorophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 2094790
2-(4-bromophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 26908550

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea (CID 2327059) is 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea is O=C(NCCCl)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea?
The InChIKey is GCMUDPHPNRGNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2N2OS/c11-5-6-14-10(16)15-7-1-3-8(4-2-7)17-9(12)13/h1-4,9H,5-6H2,(H2,14,15,16).
What are the key properties of 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea?
1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea has a molecular weight of 280.73 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 2327059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).