1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea

C13H26N2O2S — CID 99792927

IUPAC1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
SMILESCC(C)(C)SCCNC(=O)NC[C@H]1CC[C@@H](O)C1
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)18-7-6-14-12(17)15-9-10-4-5-11(16)8-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t10-,11+/m0/s1
InChIKeyGZMHPSWAGSMMNC-WDEREUQCSA-N
MW274.43 g/mol
LogP1.98
Rot. Bonds5

About 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea

1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea (PubChem CID 99792927) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
PubChem CID99792927
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
SMILESCC(C)(C)SCCNC(=O)NC[C@H]1CC[C@@H](O)C1
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)18-7-6-14-12(17)15-9-10-4-5-11(16)8-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t10-,11+/m0/s1
InChIKeyGZMHPSWAGSMMNC-WDEREUQCSA-N
XLogP1.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-hydroxycyclopentyl)methyl]-3-propylurea
CID 103207904
1-(2-cyclohexylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99858704
1-[(3-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111506508
N-[(3-hydroxycyclopentyl)methyl]-3,3-dimethylbutanamide
CID 103279887
2-bromo-N-[(3-hydroxycyclopentyl)methyl]-2-methylpropanamide
CID 106127935
methyl N-[(3-hydroxycyclopentyl)methyl]carbamate
CID 103279767
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99830440
4-amino-N-[(3-hydroxycyclopentyl)methyl]-4-methylpentanamide
CID 106134360
N-[(3-hydroxycyclopentyl)methyl]cyclopropanecarboxamide
CID 103280320
2-cyclopropyl-N-[(3-hydroxycyclopentyl)methyl]acetamide
CID 103280419
1-[2-(4-chlorophenoxy)ethyl]-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99829031
N-[(3-hydroxycyclopentyl)methyl]-2-sulfanylacetamide
CID 106137763

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea?
The IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea (CID 99792927) is 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea.
What is the SMILES notation for 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea?
The canonical SMILES for 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea is CC(C)(C)SCCNC(=O)NC[C@H]1CC[C@@H](O)C1.
What is the InChIKey of 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea?
The InChIKey is GZMHPSWAGSMMNC-WDEREUQCSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(2,3)18-7-6-14-12(17)15-9-10-4-5-11(16)8-10/h10-11,16H,4-9H2,1-3H3,(H2,14,15,17)/t10-,11+/m0/s1.
What are the key properties of 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea?
1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea has a molecular weight of 274.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea is sourced from PubChem (CID 99792927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).