1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea

C17H17F4N3S — CID 3766873

IUPAC1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C17H17F4N3S/c1-24(2)14-7-5-13(6-8-14)23-16(25)22-10-11-3-4-12(9-15(11)18)17(19,20)21/h3-9H,10H2,1-2H3,(H2,22,23,25)
InChIKeySGAMXLXKPFRXBQ-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea

1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 3766873) has the molecular formula C17H17F4N3S and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID3766873
Molecular FormulaC17H17F4N3S
Molecular Weight371.40 g/mol
Exact Mass371.11
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C17H17F4N3S/c1-24(2)14-7-5-13(6-8-14)23-16(25)22-10-11-3-4-12(9-15(11)18)17(19,20)21/h3-9H,10H2,1-2H3,(H2,22,23,25)
InChIKeySGAMXLXKPFRXBQ-UHFFFAOYSA-N
XLogP4.40
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 5092422
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 4585614
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-(3,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687858
1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3849340
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-(3,5-dimethoxyphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3704800
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 158243478

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea (CID 3766873) is 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea is CN(C)c1ccc(NC(=S)NCc2ccc(C(F)(F)F)cc2F)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is SGAMXLXKPFRXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3S/c1-24(2)14-7-5-13(6-8-14)23-16(25)22-10-11-3-4-12(9-15(11)18)17(19,20)21/h3-9H,10H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea?
1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 371.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 3766873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).