1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea

C12H10BrN3OS2 — CID 87231800

IUPAC1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea
SMILESNC(=S)N(NC(=O)c1sccc1Br)c1ccccc1
InChIInChI=1S/C12H10BrN3OS2/c13-9-6-7-19-10(9)11(17)15-16(12(14)18)8-4-2-1-3-5-8/h1-7H,(H2,14,18)(H,15,17)
InChIKeyYZKCNHYUYXIJOZ-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.91
Rot. Bonds2

About 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea

1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea (PubChem CID 87231800) has the molecular formula C12H10BrN3OS2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea.

Molecular Properties

Compound Name1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea
PubChem CID87231800
Molecular FormulaC12H10BrN3OS2
Molecular Weight356.27 g/mol
Exact Mass354.94
IUPAC Name1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea
SMILESNC(=S)N(NC(=O)c1sccc1Br)c1ccccc1
InChIInChI=1S/C12H10BrN3OS2/c13-9-6-7-19-10(9)11(17)15-16(12(14)18)8-4-2-1-3-5-8/h1-7H,(H2,14,18)(H,15,17)
InChIKeyYZKCNHYUYXIJOZ-UHFFFAOYSA-N
XLogP2.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1-[(4-phenylbenzoyl)amino]thiourea
CID 22306389
1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea
CID 20850944
3-bromo-N-hydroxythiophene-2-carboxamide;hydrochloride
CID 88521756
1-[(2-phenothiazin-10-ylacetyl)amino]-1-phenylthiourea
CID 22302182
1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea
CID 22306374
N-(3-amino-3-phenylpropyl)-3-bromothiophene-2-carboxamide
CID 80506518
3-bromo-N-[(2-hydroxyphenyl)methyl]thiophene-2-carboxamide
CID 115598761
3-bromo-N-(4-carbamoylphenyl)thiophene-2-carboxamide
CID 47231538
3-bromo-N-(2-phenylsulfanylethyl)thiophene-2-carboxamide
CID 47219653
3-bromo-N-(pyridazin-3-ylmethyl)thiophene-2-carboxamide
CID 106832316
3-bromo-N-(2-phenylpropyl)thiophene-2-carboxamide
CID 47220275
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62034219

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea?
The IUPAC name of 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea (CID 87231800) is 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea.
What is the SMILES notation for 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea?
The canonical SMILES for 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea is NC(=S)N(NC(=O)c1sccc1Br)c1ccccc1.
What is the InChIKey of 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea?
The InChIKey is YZKCNHYUYXIJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS2/c13-9-6-7-19-10(9)11(17)15-16(12(14)18)8-4-2-1-3-5-8/h1-7H,(H2,14,18)(H,15,17).
What are the key properties of 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea?
1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea has a molecular weight of 356.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea is sourced from PubChem (CID 87231800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).