1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea

C14H19F3N2OS — CID 75446620

IUPAC1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
SMILESCSCCC(C)NC(=O)N(C)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H19F3N2OS/c1-9(4-5-21-3)18-14(20)19(2)8-10-6-11(15)13(17)12(16)7-10/h6-7,9H,4-5,8H2,1-3H3,(H,18,20)
InChIKeyGSOPLXFYBYKCLA-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.39
Rot. Bonds6

About 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea

1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea (PubChem CID 75446620) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
PubChem CID75446620
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
SMILESCSCCC(C)NC(=O)N(C)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H19F3N2OS/c1-9(4-5-21-3)18-14(20)19(2)8-10-6-11(15)13(17)12(16)7-10/h6-7,9H,4-5,8H2,1-3H3,(H,18,20)
InChIKeyGSOPLXFYBYKCLA-UHFFFAOYSA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 97338158
(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide
CID 99705263
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea
CID 97248897
1-methyl-3-(6-methyl-2-pyridinyl)-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 75508016
4-bromo-2,6-difluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 75378516
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268
(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909999
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61422523
N-(4-ethylsulfanylbutan-2-yl)-3,4,5-trifluorobenzamide
CID 113245328
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965
1-methyl-3-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 75472619

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The IUPAC name of 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea (CID 75446620) is 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea.
What is the SMILES notation for 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The canonical SMILES for 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea is CSCCC(C)NC(=O)N(C)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
The InChIKey is GSOPLXFYBYKCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-9(4-5-21-3)18-14(20)19(2)8-10-6-11(15)13(17)12(16)7-10/h6-7,9H,4-5,8H2,1-3H3,(H,18,20).
What are the key properties of 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea?
1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea has a molecular weight of 320.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea is sourced from PubChem (CID 75446620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).