1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea

C16H26N2O2S2 — CID 96979438

IUPAC1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
SMILESCC[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1[S@@](=O)CC)c1cccs1
InChIInChI=1S/C16H26N2O2S2/c1-3-12(14-9-7-11-21-14)17-16(19)18-13-8-5-6-10-15(13)22(20)4-2/h7,9,11-13,15H,3-6,8,10H2,1-2H3,(H2,17,18,19)/t12-,13+,15-,22-/m0/s1
InChIKeyNOLJMTBELAASCU-VQOAGZRVSA-N
MW342.53 g/mol
LogP3.58
Rot. Bonds6

About 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea

1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea (PubChem CID 96979438) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
PubChem CID96979438
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
SMILESCC[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1[S@@](=O)CC)c1cccs1
InChIInChI=1S/C16H26N2O2S2/c1-3-12(14-9-7-11-21-14)17-16(19)18-13-8-5-6-10-15(13)22(20)4-2/h7,9,11-13,15H,3-6,8,10H2,1-2H3,(H2,17,18,19)/t12-,13+,15-,22-/m0/s1
InChIKeyNOLJMTBELAASCU-VQOAGZRVSA-N
XLogP3.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea with MolForge

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Related Compounds

N-(1-thiophen-2-ylpropyl)piperidine-2-carboxamide
CID 54964031
1-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[(1S)-1-thiophen-2-ylpropyl]urea
CID 97096469
1-[(1-hydroxycyclopentyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
CID 111104096
N-cyclopentyl-2-(1-thiophen-2-ylpropylamino)acetamide
CID 54964472
3-methyl-N-(1-thiophen-2-ylpropyl)piperidine-1-carboxamide
CID 60547129
4-chloro-N-(1-thiophen-2-ylpropyl)butanamide
CID 63308382
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
2-cyclopentyl-1-(1-thiophen-2-ylpropyl)guanidine
CID 62370226
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
1-(1-thiophen-2-ylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62096618
2-tert-butyl-N-(1-thiophen-2-ylpropyl)cyclohexan-1-amine
CID 43673863
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2-fluoro-6-hydroxybenzamide
CID 124864793

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea?
The IUPAC name of 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea (CID 96979438) is 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea is CC[C@H](NC(=O)N[C@@H]1CCCC[C@@H]1[S@@](=O)CC)c1cccs1.
What is the InChIKey of 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea?
The InChIKey is NOLJMTBELAASCU-VQOAGZRVSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-3-12(14-9-7-11-21-14)17-16(19)18-13-8-5-6-10-15(13)22(20)4-2/h7,9,11-13,15H,3-6,8,10H2,1-2H3,(H2,17,18,19)/t12-,13+,15-,22-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea?
1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea has a molecular weight of 342.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(S)-ethylsulfinyl]cyclohexyl]-3-[(1S)-1-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 96979438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).