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

C19H21F3N2S — CID 100653824

IUPAC1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)C[C@@H](NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H21F3N2S/c1-13(2)11-17(14-7-4-3-5-8-14)24-18(25)23-16-10-6-9-15(12-16)19(20,21)22/h3-10,12-13,17H,11H2,1-2H3,(H2,23,24,25)/t17-/m1/s1
InChIKeyBOPMQNTZSROCMN-QGZVFWFLSA-N
MW366.45 g/mol
LogP5.78
Rot. Bonds5

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

1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 100653824) has the molecular formula C19H21F3N2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID100653824
Molecular FormulaC19H21F3N2S
Molecular Weight366.45 g/mol
Exact Mass366.14
IUPAC Name1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)C[C@@H](NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H21F3N2S/c1-13(2)11-17(14-7-4-3-5-8-14)24-18(25)23-16-10-6-9-15(12-16)19(20,21)22/h3-10,12-13,17H,11H2,1-2H3,(H2,23,24,25)/t17-/m1/s1
InChIKeyBOPMQNTZSROCMN-QGZVFWFLSA-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-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 133217068
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996
1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100715096
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea
CID 102260541
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100751248

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 100653824) is 1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CC(C)C[C@@H](NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is BOPMQNTZSROCMN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21F3N2S/c1-13(2)11-17(14-7-4-3-5-8-14)24-18(25)23-16-10-6-9-15(12-16)19(20,21)22/h3-10,12-13,17H,11H2,1-2H3,(H2,23,24,25)/t17-/m1/s1.
What are the key properties of 1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(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-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100653824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).