1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea

C13H17ClN2O2S — CID 111618293

IUPAC1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCC2(O)CCSC2)c1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-9-3-2-4-10(11(9)14)16-12(17)15-7-13(18)5-6-19-8-13/h2-4,18H,5-8H2,1H3,(H2,15,16,17)
InChIKeyOXYUIALUSJXDOH-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.64
Rot. Bonds3

About 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 111618293) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID111618293
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCC2(O)CCSC2)c1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-9-3-2-4-10(11(9)14)16-12(17)15-7-13(18)5-6-19-8-13/h2-4,18H,5-8H2,1H3,(H2,15,16,17)
InChIKeyOXYUIALUSJXDOH-UHFFFAOYSA-N
XLogP2.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614647
1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111601490
1-(2-chloro-3-methylphenyl)-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]urea
CID 71968263
1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925077
1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea
CID 71804937
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
1-(4-chloro-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103409
6-chloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 111596999

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 111618293) is 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea is Cc1cccc(NC(=O)NCC2(O)CCSC2)c1Cl.
What is the InChIKey of 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is OXYUIALUSJXDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-9-3-2-4-10(11(9)14)16-12(17)15-7-13(18)5-6-19-8-13/h2-4,18H,5-8H2,1H3,(H2,15,16,17).
What are the key properties of 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 300.81 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 111618293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).