1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C14H24F3N3OS — CID 129403425

IUPAC1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCSC1(CNC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)CCC1
InChIInChI=1S/C14H24F3N3OS/c1-22-13(4-2-5-13)9-19-12(21)18-7-11-3-6-20(8-11)10-14(15,16)17/h11H,2-10H2,1H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyLOHQMIFCTRKQFN-NSHDSACASA-N
MW339.43 g/mol
LogP2.46
Rot. Bonds6

About 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 129403425) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID129403425
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCSC1(CNC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)CCC1
InChIInChI=1S/C14H24F3N3OS/c1-22-13(4-2-5-13)9-19-12(21)18-7-11-3-6-20(8-11)10-14(15,16)17/h11H,2-10H2,1H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyLOHQMIFCTRKQFN-NSHDSACASA-N
XLogP2.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 129403425) is 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CSC1(CNC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)CCC1.
What is the InChIKey of 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is LOHQMIFCTRKQFN-NSHDSACASA-N. The full InChI is InChI=1S/C14H24F3N3OS/c1-22-13(4-2-5-13)9-19-12(21)18-7-11-3-6-20(8-11)10-14(15,16)17/h11H,2-10H2,1H3,(H2,18,19,21)/t11-/m0/s1.
What are the key properties of 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 339.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfanylcyclobutyl)methyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 129403425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).