3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea

C17H26N2O3S — CID 99107242

IUPAC3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea
SMILESCO[C@@H]1CCCC[C@H]1NC(=O)N(C)Cc1ccc([S@](C)=O)cc1
InChIInChI=1S/C17H26N2O3S/c1-19(12-13-8-10-14(11-9-13)23(3)21)17(20)18-15-6-4-5-7-16(15)22-2/h8-11,15-16H,4-7,12H2,1-3H3,(H,18,20)/t15-,16-,23+/m1/s1
InChIKeyQRHBHPVSSYGCDE-LNPFQXMTSA-N
MW338.47 g/mol
LogP2.52
Rot. Bonds5

About 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea

3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea (PubChem CID 99107242) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea.

Molecular Properties

Compound Name3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea
PubChem CID99107242
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea
SMILESCO[C@@H]1CCCC[C@H]1NC(=O)N(C)Cc1ccc([S@](C)=O)cc1
InChIInChI=1S/C17H26N2O3S/c1-19(12-13-8-10-14(11-9-13)23(3)21)17(20)18-15-6-4-5-7-16(15)22-2/h8-11,15-16H,4-7,12H2,1-3H3,(H,18,20)/t15-,16-,23+/m1/s1
InChIKeyQRHBHPVSSYGCDE-LNPFQXMTSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-benzyl-1-methyl-3-(2-methylcyclohexyl)urea
CID 51111526
1-[(2-hydroxycyclopentyl)methyl]-3-(2-methoxycycloheptyl)-1-methylurea
CID 75432538
1-[(1S)-1-cyclopropylethyl]-3-[(1S,2R)-2-methoxycyclohexyl]-1-methylurea
CID 100860084
3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 124856157
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 64817880
N-methyl-N-[(4-methylsulfinylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119337338
1,1-diethyl-3-(2-methoxycyclopentyl)urea
CID 115693925
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(1S,2S)-2-methoxycyclohexyl]urea
CID 96565800
1-[(3-cyanophenyl)methyl]-3-[(1R,2R)-2-methoxycyclohexyl]-1-prop-2-enylurea
CID 96565805
2-[N-[(2-methoxycyclopentyl)carbamoyl]anilino]acetic acid
CID 62088266
3-amino-N-methyl-N-[(4-methylsulfinylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119807766
4-[[[(1R,2R)-2-methoxycyclopentyl]carbamoylamino]methyl]benzoic acid
CID 122016522

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea?
The IUPAC name of 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea (CID 99107242) is 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea.
What is the SMILES notation for 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea?
The canonical SMILES for 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea is CO[C@@H]1CCCC[C@H]1NC(=O)N(C)Cc1ccc([S@](C)=O)cc1.
What is the InChIKey of 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea?
The InChIKey is QRHBHPVSSYGCDE-LNPFQXMTSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-19(12-13-8-10-14(11-9-13)23(3)21)17(20)18-15-6-4-5-7-16(15)22-2/h8-11,15-16H,4-7,12H2,1-3H3,(H,18,20)/t15-,16-,23+/m1/s1.
What are the key properties of 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea?
3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea has a molecular weight of 338.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-methoxycyclohexyl]-1-methyl-1-[[4-[(S)-methylsulfinyl]phenyl]methyl]urea is sourced from PubChem (CID 99107242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).