1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea

C17H31N3O2S — CID 96512971

IUPAC1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea
SMILESCC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NC[C@@H]2CCN(C3CC3)C2)C1
InChIInChI=1S/C17H31N3O2S/c1-2-23(22)16-5-3-4-14(10-16)19-17(21)18-11-13-8-9-20(12-13)15-6-7-15/h13-16H,2-12H2,1H3,(H2,18,19,21)/t13-,14-,16+,23+/m0/s1
InChIKeyBGZIHDXLEPPKBX-QOXVMMPHSA-N
MW341.52 g/mol
LogP1.85
Rot. Bonds6

About 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea

1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea (PubChem CID 96512971) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea
PubChem CID96512971
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea
SMILESCC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NC[C@@H]2CCN(C3CC3)C2)C1
InChIInChI=1S/C17H31N3O2S/c1-2-23(22)16-5-3-4-14(10-16)19-17(21)18-11-13-8-9-20(12-13)15-6-7-15/h13-16H,2-12H2,1H3,(H2,18,19,21)/t13-,14-,16+,23+/m0/s1
InChIKeyBGZIHDXLEPPKBX-QOXVMMPHSA-N
XLogP1.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]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

2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109441423
1-[(1-ethylpiperidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)urea
CID 71976524
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
CID 95928164
1-(3-ethylsulfinylcyclohexyl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111840874
1-(3-ethylsulfinylcyclohexyl)-3-(2-hydroxycyclohexyl)urea
CID 111841041
3-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63042641
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
tert-butyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109438378
1-cyclopentyl-3-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 110749371
1-cyclobutyl-3-(1-cyclopropylpyrrolidin-3-yl)urea
CID 115629326
1-(3-ethylsulfinylcyclohexyl)-3-phenylurea
CID 71977015
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea?
The IUPAC name of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea (CID 96512971) is 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea.
What is the SMILES notation for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea?
The canonical SMILES for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea is CC[S@@](=O)[C@@H]1CCC[C@H](NC(=O)NC[C@@H]2CCN(C3CC3)C2)C1.
What is the InChIKey of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea?
The InChIKey is BGZIHDXLEPPKBX-QOXVMMPHSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-2-23(22)16-5-3-4-14(10-16)19-17(21)18-11-13-8-9-20(12-13)15-6-7-15/h13-16H,2-12H2,1H3,(H2,18,19,21)/t13-,14-,16+,23+/m0/s1.
What are the key properties of 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea?
1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea has a molecular weight of 341.52 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-3-[(1S,3R)-3-[(R)-ethylsulfinyl]cyclohexyl]urea is sourced from PubChem (CID 96512971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).