1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea

C13H12BrN3O2S — CID 999669

IUPAC1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(Br)o1
InChIInChI=1S/C13H12BrN3O2S/c14-11-7-6-10(19-11)12(18)16-17-13(20)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,18)(H2,15,17,20)
InChIKeyBPVLYHQPFSGJQT-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.35
Rot. Bonds3

About 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea

1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea (PubChem CID 999669) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea
PubChem CID999669
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(Br)o1
InChIInChI=1S/C13H12BrN3O2S/c14-11-7-6-10(19-11)12(18)16-17-13(20)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,18)(H2,15,17,20)
InChIKeyBPVLYHQPFSGJQT-UHFFFAOYSA-N
XLogP2.35
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.35
H-Bond Donors ≤ 53
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'}

Analyze 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N'-(phenylacetyl)-2-furohydrazide
CID 729926
N-{[(2-furylcarbonylamino)amino]thioxomethyl}benzamide
CID 2729195
1-[[(5-Bromo-2-furanyl)-oxomethyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 998878
2-(5-bromo-2-furoyl)-N-(3-methylphenyl)hydrazinecarbothioamide
CID 1001235
3-(4-Bromo-phenyl)-N-[N'-(furan-2-carbonyl)-hydrazinocarbothioyl]-acrylamide
CID 1847696
2-(5-bromo-2-furoyl)-N-butylhydrazinecarbothioamide
CID 5108935
5-bromo-N-({2-[(2,4-dimethylphenoxy)acetyl]hydrazino}carbothioyl)-2-furamide
CID 1791308
2-(2-furoyl)-N-(2-methyl-2-propen-1-yl)hydrazinecarbothioamide
CID 2247488
N-[[(4-methylbenzoyl)amino]carbamothioyl]furan-2-carboxamide
CID 3132648
N-benzyl-5-bromofuran-2-carboxamide
CID 762672
2-Furancarboxylic acid, 2-(((phenylmethyl)amino)thioxomethyl)hydrazide
CID 865908
2-(5-bromo-2-furoyl)-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide
CID 1296071

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea (CID 999669) is 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1ccc(Br)o1.
What is the InChIKey of 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea?
The InChIKey is BPVLYHQPFSGJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c14-11-7-6-10(19-11)12(18)16-17-13(20)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,18)(H2,15,17,20).
What are the key properties of 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea?
1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea has a molecular weight of 354.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea is sourced from PubChem (CID 999669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).