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

C13H12BrN3O2S — CID 1001235

IUPAC1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C13H12BrN3O2S/c1-8-3-2-4-9(7-8)15-13(20)17-16-12(18)10-5-6-11(14)19-10/h2-7H,1H3,(H,16,18)(H2,15,17,20)
InChIKeyFDSUTQHNPCZBPG-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.98
Rot. Bonds2

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

1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea (PubChem CID 1001235) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea
PubChem CID1001235
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C13H12BrN3O2S/c1-8-3-2-4-9(7-8)15-13(20)17-16-12(18)10-5-6-11(14)19-10/h2-7H,1H3,(H,16,18)(H2,15,17,20)
InChIKeyFDSUTQHNPCZBPG-UHFFFAOYSA-N
XLogP2.98
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea (CID 1001235) is 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea?
The InChIKey is FDSUTQHNPCZBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-8-3-2-4-9(7-8)15-13(20)17-16-12(18)10-5-6-11(14)19-10/h2-7H,1H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea?
1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea has a molecular weight of 354.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-carbonyl)amino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 1001235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).