1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

C13H17ClN2O4S — CID 47031961

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O4S/c1-20-12-3-2-10(14)6-11(12)16-13(17)15-7-9-4-5-21(18,19)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,16,17)
InChIKeyARCYKQDITZNJRN-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.90
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 47031961) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID47031961
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O4S/c1-20-12-3-2-10(14)6-11(12)16-13(17)15-7-9-4-5-21(18,19)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,16,17)
InChIKeyARCYKQDITZNJRN-UHFFFAOYSA-N
XLogP1.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
N-(5-chloro-2-methoxyphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51721755
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113165063
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
1-N-(5-chloro-2-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138227
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
N-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 60842124
1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977981

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 47031961) is 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is COc1ccc(Cl)cc1NC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is ARCYKQDITZNJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-12-3-2-10(14)6-11(12)16-13(17)15-7-9-4-5-21(18,19)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,16,17).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 332.81 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 47031961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).