1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea

C12H13ClF4N2S2 — CID 175407408

IUPAC1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea
SMILESCc1cc(F)c(NC(=S)NCCCl)cc1SC(F)C(F)F
InChIInChI=1S/C12H13ClF4N2S2/c1-6-4-7(14)8(19-12(20)18-3-2-13)5-9(6)21-11(17)10(15)16/h4-5,10-11H,2-3H2,1H3,(H2,18,19,20)
InChIKeyKVDPNJONSMJYJS-UHFFFAOYSA-N
MW360.83 g/mol
LogP4.31
Rot. Bonds6

About 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea

1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea (PubChem CID 175407408) has the molecular formula C12H13ClF4N2S2 and a molecular weight of 360.83 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea
PubChem CID175407408
Molecular FormulaC12H13ClF4N2S2
Molecular Weight360.83 g/mol
Exact Mass360.01
IUPAC Name1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea
SMILESCc1cc(F)c(NC(=S)NCCCl)cc1SC(F)C(F)F
InChIInChI=1S/C12H13ClF4N2S2/c1-6-4-7(14)8(19-12(20)18-3-2-13)5-9(6)21-11(17)10(15)16/h4-5,10-11H,2-3H2,1H3,(H2,18,19,20)
InChIKeyKVDPNJONSMJYJS-UHFFFAOYSA-N
XLogP4.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea (CID 175407408) is 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea is Cc1cc(F)c(NC(=S)NCCCl)cc1SC(F)C(F)F.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea?
The InChIKey is KVDPNJONSMJYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4N2S2/c1-6-4-7(14)8(19-12(20)18-3-2-13)5-9(6)21-11(17)10(15)16/h4-5,10-11H,2-3H2,1H3,(H2,18,19,20).
What are the key properties of 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea?
1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea has a molecular weight of 360.83 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 175407408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).