1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C14H23N3OS2 — CID 97058827

IUPAC1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCS[C@H]1CC[C@@H](N(C)C(=O)NCc2cnc(C)s2)C1
InChIInChI=1S/C14H23N3OS2/c1-4-19-12-6-5-11(7-12)17(3)14(18)16-9-13-8-15-10(2)20-13/h8,11-12H,4-7,9H2,1-3H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyYOAOEYRZLJXUQO-NEPJUHHUSA-N
MW313.49 g/mol
LogP3.27
Rot. Bonds5

About 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 97058827) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID97058827
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCS[C@H]1CC[C@@H](N(C)C(=O)NCc2cnc(C)s2)C1
InChIInChI=1S/C14H23N3OS2/c1-4-19-12-6-5-11(7-12)17(3)14(18)16-9-13-8-15-10(2)20-13/h8,11-12H,4-7,9H2,1-3H3,(H,16,18)/t11-,12+/m1/s1
InChIKeyYOAOEYRZLJXUQO-NEPJUHHUSA-N
XLogP3.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 97058827) is 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is CCS[C@H]1CC[C@@H](N(C)C(=O)NCc2cnc(C)s2)C1.
What is the InChIKey of 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is YOAOEYRZLJXUQO-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-4-19-12-6-5-11(7-12)17(3)14(18)16-9-13-8-15-10(2)20-13/h8,11-12H,4-7,9H2,1-3H3,(H,16,18)/t11-,12+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 313.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-ethylsulfanylcyclopentyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 97058827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).