1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea

C12H24N2OS2 — CID 96518851

IUPAC1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea
SMILESCSCC[C@H](C)NC(=O)N[C@@H]1CCC[C@@H]1SC
InChIInChI=1S/C12H24N2OS2/c1-9(7-8-16-2)13-12(15)14-10-5-4-6-11(10)17-3/h9-11H,4-8H2,1-3H3,(H2,13,14,15)/t9-,10+,11-/m0/s1
InChIKeyADPYCZDYMNPHPR-AXFHLTTASA-N
MW276.47 g/mol
LogP2.71
Rot. Bonds6

About 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea

1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea (PubChem CID 96518851) has the molecular formula C12H24N2OS2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea
PubChem CID96518851
Molecular FormulaC12H24N2OS2
Molecular Weight276.47 g/mol
Exact Mass276.13
IUPAC Name1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea
SMILESCSCC[C@H](C)NC(=O)N[C@@H]1CCC[C@@H]1SC
InChIInChI=1S/C12H24N2OS2/c1-9(7-8-16-2)13-12(15)14-10-5-4-6-11(10)17-3/h9-11H,4-8H2,1-3H3,(H2,13,14,15)/t9-,10+,11-/m0/s1
InChIKeyADPYCZDYMNPHPR-AXFHLTTASA-N
XLogP2.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea with MolForge

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Related Compounds

1-(2-methoxycyclohexyl)-3-(4-methylsulfanylbutan-2-yl)urea
CID 71989996
3-(4-methylsulfanylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113477952
2-methyl-4-[(2-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
CID 114121821
(2S)-2-amino-N-(2-methylsulfanylcyclopentyl)propanamide
CID 103797253
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910229
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1R,2R)-2-methylsulfanylcyclopentyl]urea
CID 124866784
1-(2-hydroxy-2-methylpropyl)-3-[(1S,2R)-2-methylsulfanylcyclopentyl]urea
CID 96565833
1-[2-(hydroxymethyl)cyclohexyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 71980784
3-amino-N-(2-methylsulfanylcyclohexyl)butanamide
CID 103812043
(2S)-2-amino-N-(2-ethylsulfanylcyclopentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119343697
1-[(2S)-butan-2-yl]-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 124715194
N-[(1R,2R)-2-methylsulfanylcyclooctyl]acetamide
CID 131884719

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea?
The IUPAC name of 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea (CID 96518851) is 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea.
What is the SMILES notation for 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea?
The canonical SMILES for 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea is CSCC[C@H](C)NC(=O)N[C@@H]1CCC[C@@H]1SC.
What is the InChIKey of 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea?
The InChIKey is ADPYCZDYMNPHPR-AXFHLTTASA-N. The full InChI is InChI=1S/C12H24N2OS2/c1-9(7-8-16-2)13-12(15)14-10-5-4-6-11(10)17-3/h9-11H,4-8H2,1-3H3,(H2,13,14,15)/t9-,10+,11-/m0/s1.
What are the key properties of 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea?
1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea has a molecular weight of 276.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[(1R,2S)-2-methylsulfanylcyclopentyl]urea is sourced from PubChem (CID 96518851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).