1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2OS — CID 115640229

IUPAC1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCCC(C)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-7(4-5-16-3)14(2)8(15)13-6-9(10,11)12/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyFFMJFGZXBAWXPP-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.33
Rot. Bonds5

About 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115640229) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115640229
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCCC(C)N(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-7(4-5-16-3)14(2)8(15)13-6-9(10,11)12/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyFFMJFGZXBAWXPP-UHFFFAOYSA-N
XLogP2.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71977268
N-(1-methylsulfanylpropan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71977270
4-(2,2-difluoroethyl)-N-(4-methylsulfanylbutan-2-yl)-1,4-diazepane-1-carboxamide
CID 75437690
5-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,4-thiazepane-4-carboxamide
CID 91652528
4-(2,2-difluoroethyl)-N-[(2S)-4-methylsulfanylbutan-2-yl]-1,4-diazepane-1-carboxamide
CID 97331095
4-(2,2-difluoroethyl)-N-[(2R)-4-methylsulfanylbutan-2-yl]-1,4-diazepane-1-carboxamide
CID 97331096
N-[(2S)-1-methylsulfanylpropan-2-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97593622
N-[(2R)-1-methylsulfanylpropan-2-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97593623
N-[(2S)-1-methylsulfanylpropan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97593624
N-[(2R)-1-methylsulfanylpropan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97593625
N-[(2S)-4-methylsulfanylbutan-2-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97593628
N-[(2R)-4-methylsulfanylbutan-2-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
CID 97593629

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115640229) is 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CSCCC(C)N(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FFMJFGZXBAWXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-7(4-5-16-3)14(2)8(15)13-6-9(10,11)12/h7H,4-6H2,1-3H3,(H,13,15).
What are the key properties of 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 258.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115640229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).