1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea

C12H15ClN2O4S — CID 95239873

IUPAC1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESCOc1ccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O4S/c1-19-9-2-3-11(10(13)6-9)15-12(16)14-8-4-5-20(17,18)7-8/h2-3,6,8H,4-5,7H2,1H3,(H2,14,15,16)/t8-/m1/s1
InChIKeyZJDSCVUZPNKYPO-MRVPVSSYSA-N
MW318.78 g/mol
LogP1.66
Rot. Bonds3

About 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea

1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea (PubChem CID 95239873) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
PubChem CID95239873
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESCOc1ccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O4S/c1-19-9-2-3-11(10(13)6-9)15-12(16)14-8-4-5-20(17,18)7-8/h2-3,6,8H,4-5,7H2,1H3,(H2,14,15,16)/t8-/m1/s1
InChIKeyZJDSCVUZPNKYPO-MRVPVSSYSA-N
XLogP1.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
CID 56795391
1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 60545846
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-methylanilino)acetamide
CID 95141629
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea (CID 95239873) is 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea is COc1ccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is ZJDSCVUZPNKYPO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-19-9-2-3-11(10(13)6-9)15-12(16)14-8-4-5-20(17,18)7-8/h2-3,6,8H,4-5,7H2,1H3,(H2,14,15,16)/t8-/m1/s1.
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 318.78 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 95239873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).