1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea

C16H24N2O3S — CID 59041101

IUPAC1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea
SMILESCOc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2COCS)c1
InChIInChI=1S/C16H24N2O3S/c1-20-14-7-4-6-13(9-14)17-16(19)18-15-8-3-2-5-12(15)10-21-11-22/h4,6-7,9,12,15,22H,2-3,5,8,10-11H2,1H3,(H2,17,18,19)/t12-,15+/m0/s1
InChIKeyIEQZYRVNWNGCHR-SWLSCSKDSA-N
MW324.45 g/mol
LogP3.28
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea

1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea (PubChem CID 59041101) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea
PubChem CID59041101
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea
SMILESCOc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2COCS)c1
InChIInChI=1S/C16H24N2O3S/c1-20-14-7-4-6-13(9-14)17-16(19)18-15-8-3-2-5-12(15)10-21-11-22/h4,6-7,9,12,15,22H,2-3,5,8,10-11H2,1H3,(H2,17,18,19)/t12-,15+/m0/s1
InChIKeyIEQZYRVNWNGCHR-SWLSCSKDSA-N
XLogP3.28
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
1-[(2-aminocyclohexyl)methyl]-3-(3-methoxyphenyl)urea
CID 64928641
1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 22351216
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
2-[[2-(hydroxymethyl)cyclohexyl]amino]-N-(3-methoxyphenyl)acetamide
CID 104696228
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
1-[3-(aminomethyl)phenyl]-3-(2-ethylcyclohexyl)urea
CID 61468180
cis-methyl (1R,2S)-2-[(3-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate
CID 96536759
N-cyclopentyl-N'-(3-methoxyphenyl)oxamide
CID 7541556
1-(3-cyclopentyloxyphenyl)-3-(2-hydroxycyclohexyl)urea
CID 110933001
1-(3-methoxyphenyl)-3-pyrrolidin-3-ylurea
CID 61310941
N-(3-methoxyphenyl)-2-[[(1R,2S)-2-methylcyclohexyl]amino]acetamide
CID 1133388

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea (CID 59041101) is 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea is COc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2COCS)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea?
The InChIKey is IEQZYRVNWNGCHR-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-20-14-7-4-6-13(9-14)17-16(19)18-15-8-3-2-5-12(15)10-21-11-22/h4,6-7,9,12,15,22H,2-3,5,8,10-11H2,1H3,(H2,17,18,19)/t12-,15+/m0/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea?
1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea has a molecular weight of 324.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(1R,2R)-2-(sulfanylmethoxymethyl)cyclohexyl]urea is sourced from PubChem (CID 59041101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).