1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea

C9H15F3N2OS — CID 103710060

IUPAC1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSC1CCCC1NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-16-7-4-2-3-6(7)14-8(15)13-5-9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,14,15)
InChIKeyRZNMRUJGFIUINU-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.13
Rot. Bonds3

About 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103710060) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103710060
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSC1CCCC1NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-16-7-4-2-3-6(7)14-8(15)13-5-9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,14,15)
InChIKeyRZNMRUJGFIUINU-UHFFFAOYSA-N
XLogP2.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methylsulfanylcyclopentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71867783
1-Cyclobutyl-3-(3-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea
CID 71922874
1-Cyclobutyl-3-(2-methylsulfanylcyclopentyl)-1-(3,3,3-trifluoropropyl)urea
CID 71922875
N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 95968456
N-[(1S,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 95968457
N-[(1R,2R)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 95968458
N-[(1R,2S)-2-methylsulfanylcyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 95968459
1-cyclobutyl-3-[(1S,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020466
1-cyclobutyl-3-[(1S,3S)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020467
1-cyclobutyl-3-[(1R,3R)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020468
1-cyclobutyl-3-[(1R,3S)-3-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020469
1-cyclobutyl-3-[(1S,2R)-2-methylsulfanylcyclopentyl]-1-(3,3,3-trifluoropropyl)urea
CID 97064771

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea (CID 103710060) is 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea is CSC1CCCC1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RZNMRUJGFIUINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-16-7-4-2-3-6(7)14-8(15)13-5-9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,14,15).
What are the key properties of 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 256.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylcyclopentyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103710060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).