1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea

C7H6BrN3OS — CID 46941518

IUPAC1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea
SMILESCNC(=O)Nc1sc(Br)cc1C#N
InChIInChI=1S/C7H6BrN3OS/c1-10-7(12)11-6-4(3-9)2-5(8)13-6/h2H,1H3,(H2,10,11,12)
InChIKeyHNVHAUXPFRYWBF-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.13
Rot. Bonds1

About 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea

1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea (PubChem CID 46941518) has the molecular formula C7H6BrN3OS and a molecular weight of 260.12 g/mol. Its IUPAC name is 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea.

Molecular Properties

Compound Name1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea
PubChem CID46941518
Molecular FormulaC7H6BrN3OS
Molecular Weight260.12 g/mol
Exact Mass258.94
IUPAC Name1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea
SMILESCNC(=O)Nc1sc(Br)cc1C#N
InChIInChI=1S/C7H6BrN3OS/c1-10-7(12)11-6-4(3-9)2-5(8)13-6/h2H,1H3,(H2,10,11,12)
InChIKeyHNVHAUXPFRYWBF-UHFFFAOYSA-N
XLogP2.13
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-cyano-5-(methylcarbamoylamino)phenyl]-3-methylurea
CID 175053322
1-(6-cyano-3,4-difluoro-2-methylphenyl)-3-methylurea
CID 134267306
5-bromo-N-(3-cyano-5-ethylthiophen-2-yl)furan-3-carboxamide
CID 75416245
methyl 5-bromo-4-cyanothiophene-2-carboxylate
CID 131359808
2,5-dibromo-N-(4-cyano-2-fluorophenyl)thiophene-3-carboxamide
CID 103820442
5-bromo-2-(trifluoromethyl)thiophene-3-carbonitrile
CID 121229208
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
(2S)-N-(3-cyano-5-ethylthiophen-2-yl)-2-methoxy-2-phenylacetamide
CID 124616555
1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea
CID 86835866
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
[2-(methylcarbamoylamino)-1,3-thiazol-5-yl] thiocyanate
CID 130009910
2-amino-N-(3-cyanothiophen-2-yl)-5-methoxybenzamide
CID 61118422

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea?
The IUPAC name of 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea (CID 46941518) is 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea.
What is the SMILES notation for 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea?
The canonical SMILES for 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea is CNC(=O)Nc1sc(Br)cc1C#N.
What is the InChIKey of 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea?
The InChIKey is HNVHAUXPFRYWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3OS/c1-10-7(12)11-6-4(3-9)2-5(8)13-6/h2H,1H3,(H2,10,11,12).
What are the key properties of 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea?
1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea has a molecular weight of 260.12 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-cyanothiophen-2-yl)-3-methylurea is sourced from PubChem (CID 46941518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).