1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea

C13H12BrN3O3S — CID 25226709

IUPAC1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C13H12BrN3O3S/c1-20-9-4-2-8(3-5-9)15-13(19)17-16-12(18)10-6-7-11(14)21-10/h2-7H,1H3,(H,16,18)(H2,15,17,19)
InChIKeyOTGBFFBDDYQDKD-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.99
Rot. Bonds3

About 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea

1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea (PubChem CID 25226709) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
PubChem CID25226709
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C13H12BrN3O3S/c1-20-9-4-2-8(3-5-9)15-13(19)17-16-12(18)10-6-7-11(14)21-10/h2-7H,1H3,(H,16,18)(H2,15,17,19)
InChIKeyOTGBFFBDDYQDKD-UHFFFAOYSA-N
XLogP2.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N'-(4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 26662523
1,3-bis(4-methoxyphenyl)urea
CID 139045428
5-bromo-N-(3-bromo-5-methoxyphenyl)thiophene-2-carboxamide
CID 82868079
1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
CID 17381934
N'-(5-bromothiophene-2-carbonyl)-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 9090843
5-tert-butyl-N-(4-methoxyphenyl)thiophene-2-carboxamide
CID 2741497
5-bromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]thiophene-2-carboxamide
CID 60793021
N'-(5-bromothiophene-2-carbonyl)-6-methoxypyridine-3-carbohydrazide
CID 31729518
4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide
CID 2359846
2-[(5-bromothiophen-2-yl)methylamino]-N-(4-methoxyphenyl)acetamide
CID 61012579
5-bromo-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55832973
(5-bromothiophen-2-yl)-(6-methoxynaphthalen-2-yl)methanone
CID 63491329

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea (CID 25226709) is 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NNC(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea?
The InChIKey is OTGBFFBDDYQDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-20-9-4-2-8(3-5-9)15-13(19)17-16-12(18)10-6-7-11(14)21-10/h2-7H,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea?
1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea has a molecular weight of 370.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 25226709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).