1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea

C12H15BrN2O3S — CID 124606142

IUPAC1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCc1c(Br)cccc1NC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrN2O3S/c1-8-10(13)3-2-4-11(8)15-12(16)14-9-5-6-19(17,18)7-9/h2-4,9H,5-7H2,1H3,(H2,14,15,16)/t9-/m0/s1
InChIKeyQMSIYWXIVRNOTM-VIFPVBQESA-N
MW347.23 g/mol
LogP2.07
Rot. Bonds2

About 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea

1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 124606142) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID124606142
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCc1c(Br)cccc1NC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrN2O3S/c1-8-10(13)3-2-4-11(8)15-12(16)14-9-5-6-19(17,18)7-9/h2-4,9H,5-7H2,1H3,(H2,14,15,16)/t9-/m0/s1
InChIKeyQMSIYWXIVRNOTM-VIFPVBQESA-N
XLogP2.07
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 110706193
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
CID 47032833
1-(5-bromo-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 60545846
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175
2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 95574617
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 124606142) is 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea is Cc1c(Br)cccc1NC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is QMSIYWXIVRNOTM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-8-10(13)3-2-4-11(8)15-12(16)14-9-5-6-19(17,18)7-9/h2-4,9H,5-7H2,1H3,(H2,14,15,16)/t9-/m0/s1.
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 347.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 124606142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).