1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea

C14H22N2O2S — CID 97008021

IUPAC1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)N[C@@H]1CCCC[C@@H]1CO
InChIInChI=1S/C14H22N2O2S/c1-10-6-7-19-13(10)8-15-14(18)16-12-5-3-2-4-11(12)9-17/h6-7,11-12,17H,2-5,8-9H2,1H3,(H2,15,16,18)/t11-,12-/m1/s1
InChIKeyLUKWPJHYMVDWBU-VXGBXAGGSA-N
MW282.41 g/mol
LogP2.41
Rot. Bonds4

About 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea

1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 97008021) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID97008021
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)N[C@@H]1CCCC[C@@H]1CO
InChIInChI=1S/C14H22N2O2S/c1-10-6-7-19-13(10)8-15-14(18)16-12-5-3-2-4-11(12)9-17/h6-7,11-12,17H,2-5,8-9H2,1H3,(H2,15,16,18)/t11-,12-/m1/s1
InChIKeyLUKWPJHYMVDWBU-VXGBXAGGSA-N
XLogP2.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)cyclohexyl]-3-(thiophen-2-ylmethyl)urea
CID 111630265
1-[(2-ethylphenyl)methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631134
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630142
1-[2-(hydroxymethyl)cyclohexyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111631266
1-(2,3-dihydro-1H-inden-1-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47163887
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 111631178
1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
1-[2-(hydroxymethyl)cyclohexyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 111631177
1-(2,4-dimethylphenyl)-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569546
4-amino-2,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 102629053
2-(1-hydroxycyclohexyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 111331996
2-(2,5-dimethylphenyl)-N-[2-(hydroxymethyl)cyclohexyl]acetamide
CID 103798521

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea (CID 97008021) is 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)N[C@@H]1CCCC[C@@H]1CO.
What is the InChIKey of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is LUKWPJHYMVDWBU-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-6-7-19-13(10)8-15-14(18)16-12-5-3-2-4-11(12)9-17/h6-7,11-12,17H,2-5,8-9H2,1H3,(H2,15,16,18)/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea?
1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 282.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 97008021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).