1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea

C15H21F3N2S — CID 19650949

IUPAC1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCCCCC(C)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2S/c1-3-4-5-8-11(2)19-14(21)20-13-10-7-6-9-12(13)15(16,17)18/h6-7,9-11H,3-5,8H2,1-2H3,(H2,19,20,21)
InChIKeyIOLFDYWRGWLWLY-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.96
Rot. Bonds6

About 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea

1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19650949) has the molecular formula C15H21F3N2S and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID19650949
Molecular FormulaC15H21F3N2S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCCCCC(C)NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2S/c1-3-4-5-8-11(2)19-14(21)20-13-10-7-6-9-12(13)15(16,17)18/h6-7,9-11H,3-5,8H2,1-2H3,(H2,19,20,21)
InChIKeyIOLFDYWRGWLWLY-UHFFFAOYSA-N
XLogP4.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
N-octan-2-yl-2-(trifluoromethyl)aniline
CID 43129732
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19651956
N-[[2-(trifluoromethyl)phenyl]methyl]octan-2-amine
CID 43220747
(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 7321292
1,1-di(butan-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17284648
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534
1-[1-(2,5-dimethylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17298995
1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19675841

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea (CID 19650949) is 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea is CCCCCC(C)NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is IOLFDYWRGWLWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S/c1-3-4-5-8-11(2)19-14(21)20-13-10-7-6-9-12(13)15(16,17)18/h6-7,9-11H,3-5,8H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea?
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 318.41 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19650949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).