1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea

C17H18F4N4OS — CID 144760462

IUPAC1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(N(N)C(=O)N(N)c2cc(SCC(F)(F)F)c(C)cc2F)cc1
InChIInChI=1S/C17H18F4N4OS/c1-10-3-5-12(6-4-10)24(22)16(26)25(23)14-8-15(11(2)7-13(14)18)27-9-17(19,20)21/h3-8H,9,22-23H2,1-2H3
InChIKeyOIJZZCLKWPYTIK-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.28
Rot. Bonds4

About 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea

1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 144760462) has the molecular formula C17H18F4N4OS and a molecular weight of 402.42 g/mol. Its IUPAC name is 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
PubChem CID144760462
Molecular FormulaC17H18F4N4OS
Molecular Weight402.42 g/mol
Exact Mass402.11
IUPAC Name1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(N(N)C(=O)N(N)c2cc(SCC(F)(F)F)c(C)cc2F)cc1
InChIInChI=1S/C17H18F4N4OS/c1-10-3-5-12(6-4-10)24(22)16(26)25(23)14-8-15(11(2)7-13(14)18)27-9-17(19,20)21/h3-8H,9,22-23H2,1-2H3
InChIKeyOIJZZCLKWPYTIK-UHFFFAOYSA-N
XLogP4.28
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
CID 22170959
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
CID 165389631
5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
CID 161063268
methyl 2-[[N-(cyanomethyl)-2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
CID 170693441
1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 176914050
4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 90239783
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3H-isoindol-1-one
CID 146271200
methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
CID 170693447
1-[(2S)-4-hydroxybutan-2-yl]-3-[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]urea
CID 95774168
3,3,3-trifluoro-N-methyl-N-(4-methylphenyl)propanamide
CID 141436970

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea (CID 144760462) is 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(N(N)C(=O)N(N)c2cc(SCC(F)(F)F)c(C)cc2F)cc1.
What is the InChIKey of 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is OIJZZCLKWPYTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4OS/c1-10-3-5-12(6-4-10)24(22)16(26)25(23)14-8-15(11(2)7-13(14)18)27-9-17(19,20)21/h3-8H,9,22-23H2,1-2H3.
What are the key properties of 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea?
1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 402.42 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 144760462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).