1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea

C14H14BrN3O2S — CID 10619003

IUPAC1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea
SMILESCc1ccc(S(N)(=O)=NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H14BrN3O2S/c1-10-2-8-13(9-3-10)21(16,20)18-14(19)17-12-6-4-11(15)5-7-12/h2-9H,1H3,(H3,16,17,18,19,20)
InChIKeyNICNOABGSGYORI-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.69
Rot. Bonds2

About 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea

1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea (PubChem CID 10619003) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea
PubChem CID10619003
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea
SMILESCc1ccc(S(N)(=O)=NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H14BrN3O2S/c1-10-2-8-13(9-3-10)21(16,20)18-14(19)17-12-6-4-11(15)5-7-12/h2-9H,1H3,(H3,16,17,18,19,20)
InChIKeyNICNOABGSGYORI-UHFFFAOYSA-N
XLogP3.69
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Phenyl-3-(p-toluenesulfonyl)urea
CID 847415
N-({[4-(Aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide
CID 6852128
2-[(4-bromophenyl)sulfonyl]-N-(4-methylphenyl)hydrazinecarboxamide
CID 1014636
4-(3-(4-Bromophenyl)ureido)benzenesulfonamide
CID 27869982
1-(4-Bromo-2-fluorophenyl)-3-(4-sulfamoylphenyl)urea
CID 56836370
[(3,4-difluorophenyl)amino]-N-[(4-methylphenyl)sulfonyl]carboxamide
CID 3140522
N-{[(2-fluoro-5-methylphenyl)amino]carbonyl}-4-methylbenzenesulfonamide
CID 753426
1-(2-Fluorophenyl)-3-(4-methylphenyl)sulfonylurea
CID 821030
((4-Fluorophenyl)amino)-N-((4-methylphenyl)sulfonyl)formamide
CID 756661
N-(4-Bromophenyl)-4-methylbenzene-1-sulfonamide
CID 182097
Urea, 1-(4-bromophenyl)-3-(4-methylphenylsulfonyl)-
CID 563035
1N-phenyl-2-[4-(1-ethynyl)phenylsulfonyl]urea
CID 10637940

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea (CID 10619003) is 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea is Cc1ccc(S(N)(=O)=NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea?
The InChIKey is NICNOABGSGYORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-10-2-8-13(9-3-10)21(16,20)18-14(19)17-12-6-4-11(15)5-7-12/h2-9H,1H3,(H3,16,17,18,19,20).
What are the key properties of 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea?
1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea has a molecular weight of 368.26 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-bromophenyl)urea is sourced from PubChem (CID 10619003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).