1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea

C12H15BrN2O4S — CID 60545846

IUPAC1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESCOc1ccc(Br)cc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrN2O4S/c1-19-11-3-2-8(13)6-10(11)15-12(16)14-9-4-5-20(17,18)7-9/h2-3,6,9H,4-5,7H2,1H3,(H2,14,15,16)
InChIKeyWPHSKCJDBLCQHV-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.77
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea

1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 60545846) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID60545846
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESCOc1ccc(Br)cc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrN2O4S/c1-19-11-3-2-8(13)6-10(11)15-12(16)14-9-4-5-20(17,18)7-9/h2-3,6,9H,4-5,7H2,1H3,(H2,14,15,16)
InChIKeyWPHSKCJDBLCQHV-UHFFFAOYSA-N
XLogP1.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
CID 56795391
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
N-(5-chloro-2-methoxyphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51721755
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95239873
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142
1-N-(5-chloro-2-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138227
1-(5-chloro-2-propoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 94813762
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977981
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 113216626
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea (CID 60545846) is 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea is COc1ccc(Br)cc1NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is WPHSKCJDBLCQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-19-11-3-2-8(13)6-10(11)15-12(16)14-9-4-5-20(17,18)7-9/h2-3,6,9H,4-5,7H2,1H3,(H2,14,15,16).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea?
1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 363.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 60545846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).