1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea

C18H18ClF3N2S — CID 100670154

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H18ClF3N2S/c1-10-4-5-11(2)14(8-10)12(3)23-17(25)24-13-6-7-16(19)15(9-13)18(20,21)22/h4-9,12H,1-3H3,(H2,23,24,25)/t12-/m0/s1
InChIKeyBCIGKCFFLNHIOG-LBPRGKRZSA-N
MW386.87 g/mol
LogP6.02
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea (PubChem CID 100670154) has the molecular formula C18H18ClF3N2S and a molecular weight of 386.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
PubChem CID100670154
Molecular FormulaC18H18ClF3N2S
Molecular Weight386.87 g/mol
Exact Mass386.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H18ClF3N2S/c1-10-4-5-11(2)14(8-10)12(3)23-17(25)24-13-6-7-16(19)15(9-13)18(20,21)22/h4-9,12H,1-3H3,(H2,23,24,25)/t12-/m0/s1
InChIKeyBCIGKCFFLNHIOG-LBPRGKRZSA-N
XLogP6.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.87
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746688
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218188
1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17298995
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100642846
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea
CID 100745002
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
1-(3,4-dimethoxyphenyl)-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675164
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea (CID 100670154) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea is Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea?
The InChIKey is BCIGKCFFLNHIOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClF3N2S/c1-10-4-5-11(2)14(8-10)12(3)23-17(25)24-13-6-7-16(19)15(9-13)18(20,21)22/h4-9,12H,1-3H3,(H2,23,24,25)/t12-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea has a molecular weight of 386.87 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 100670154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).