1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea

C11H13BrN2O3S — CID 47191942

IUPAC1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c12-8-1-3-9(4-2-8)13-11(15)14-10-5-6-18(16,17)7-10/h1-4,10H,5-7H2,(H2,13,14,15)
InChIKeySRIAJQIUPVGOFH-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.76
Rot. Bonds2

About 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea

1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 47191942) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID47191942
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c12-8-1-3-9(4-2-8)13-11(15)14-10-5-6-18(16,17)7-10/h1-4,10H,5-7H2,(H2,13,14,15)
InChIKeySRIAJQIUPVGOFH-UHFFFAOYSA-N
XLogP1.76
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]formamide
CID 102566557
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
(2R)-2-(4-bromoanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 9273781
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
CID 99648184
1-(4-bromophenyl)-3-cycloheptylurea
CID 47132836
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 60545846
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea (CID 47191942) is 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea is O=C(Nc1ccc(Br)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is SRIAJQIUPVGOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-8-1-3-9(4-2-8)13-11(15)14-10-5-6-18(16,17)7-10/h1-4,10H,5-7H2,(H2,13,14,15).
What are the key properties of 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 333.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 47191942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).