1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C19H21F3N2S — CID 100654333

IUPAC1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H21F3N2S/c1-13(2)12-17(14-6-4-3-5-7-14)24-18(25)23-16-10-8-15(9-11-16)19(20,21)22/h3-11,13,17H,12H2,1-2H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyQSEHDSMXQFDRSE-KRWDZBQOSA-N
MW366.45 g/mol
LogP5.78
Rot. Bonds5

About 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100654333) has the molecular formula C19H21F3N2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100654333
Molecular FormulaC19H21F3N2S
Molecular Weight366.45 g/mol
Exact Mass366.14
IUPAC Name1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H21F3N2S/c1-13(2)12-17(14-6-4-3-5-7-14)24-18(25)23-16-10-8-15(9-11-16)19(20,21)22/h3-11,13,17H,12H2,1-2H3,(H2,23,24,25)/t17-/m0/s1
InChIKeyQSEHDSMXQFDRSE-KRWDZBQOSA-N
XLogP5.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.78
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-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100650624
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 92693799
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100654739
1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea
CID 133215604
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100654333) is 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea is CC(C)C[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QSEHDSMXQFDRSE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F3N2S/c1-13(2)12-17(14-6-4-3-5-7-14)24-18(25)23-16-10-8-15(9-11-16)19(20,21)22/h3-11,13,17H,12H2,1-2H3,(H2,23,24,25)/t17-/m0/s1.
What are the key properties of 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 366.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100654333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).