1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea

C18H18ClF3N2S — CID 100745002

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1C
InChIInChI=1S/C18H18ClF3N2S/c1-3-16(13-7-5-4-6-11(13)2)24-17(25)23-12-8-9-15(19)14(10-12)18(20,21)22/h4-10,16H,3H2,1-2H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyLVZAALKHZDETBB-INIZCTEOSA-N
MW386.87 g/mol
LogP6.10
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea (PubChem CID 100745002) 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-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea
PubChem CID100745002
Molecular FormulaC18H18ClF3N2S
Molecular Weight386.87 g/mol
Exact Mass386.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1C
InChIInChI=1S/C18H18ClF3N2S/c1-3-16(13-7-5-4-6-11(13)2)24-17(25)23-12-8-9-15(19)14(10-12)18(20,21)22/h4-10,16H,3H2,1-2H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyLVZAALKHZDETBB-INIZCTEOSA-N
XLogP6.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.87
LogP ≤ 56.10
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-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218044
1-(3-fluorophenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100745009
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670154
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217145
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
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-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea (CID 100745002) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea is CC[C@H](NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1C.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea?
The InChIKey is LVZAALKHZDETBB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClF3N2S/c1-3-16(13-7-5-4-6-11(13)2)24-17(25)23-12-8-9-15(19)14(10-12)18(20,21)22/h4-10,16H,3H2,1-2H3,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-methylphenyl)propyl]thiourea has a molecular weight of 386.87 g/mol, XLogP of 6.10, 4 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-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100745002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).