1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea

C16H11ClF6N2S — CID 19649262

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF6N2S/c17-12-3-1-9(2-4-12)8-24-14(26)25-13-6-10(15(18,19)20)5-11(7-13)16(21,22)23/h1-7H,8H2,(H2,24,25,26)
InChIKeyNGWZNVUYVXNVJH-UHFFFAOYSA-N
MW412.79 g/mol
LogP5.86
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 19649262) has the molecular formula C16H11ClF6N2S and a molecular weight of 412.79 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID19649262
Molecular FormulaC16H11ClF6N2S
Molecular Weight412.79 g/mol
Exact Mass412.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NCc2ccc(Cl)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF6N2S/c17-12-3-1-9(2-4-12)8-24-14(26)25-13-6-10(15(18,19)20)5-11(7-13)16(21,22)23/h1-7H,8H2,(H2,24,25,26)
InChIKeyNGWZNVUYVXNVJH-UHFFFAOYSA-N
XLogP5.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.79
LogP ≤ 55.86
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-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3809296
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 116699288
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea (CID 19649262) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea is FC(F)(F)c1cc(NC(=S)NCc2ccc(Cl)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is NGWZNVUYVXNVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N2S/c17-12-3-1-9(2-4-12)8-24-14(26)25-13-6-10(15(18,19)20)5-11(7-13)16(21,22)23/h1-7H,8H2,(H2,24,25,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 412.79 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 19649262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).