5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide

C13H10BrN3O4S — CID 3283055

IUPAC5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H10BrN3O4S/c1-7-2-3-8(17(19)20)6-9(7)15-13(22)16-12(18)10-4-5-11(14)21-10/h2-6H,1H3,(H2,15,16,18,22)
InChIKeyFTOMJRNWCSXOHJ-UHFFFAOYSA-N
MW384.21 g/mol
LogP3.39
Rot. Bonds3

About 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide

5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 3283055) has the molecular formula C13H10BrN3O4S and a molecular weight of 384.21 g/mol. Its IUPAC name is 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID3283055
Molecular FormulaC13H10BrN3O4S
Molecular Weight384.21 g/mol
Exact Mass382.96
IUPAC Name5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H10BrN3O4S/c1-7-2-3-8(17(19)20)6-9(7)15-13(22)16-12(18)10-4-5-11(14)21-10/h2-6H,1H3,(H2,15,16,18,22)
InChIKeyFTOMJRNWCSXOHJ-UHFFFAOYSA-N
XLogP3.39
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 3283056
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 5120244
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 3373236
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
CID 17351983
4-bromo-2,5-dimethyl-N-(2-methyl-5-nitrophenyl)furan-3-carboxamide
CID 55606742
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8620220
N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782537
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 17103821

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide (CID 3283055) is 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is FTOMJRNWCSXOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4S/c1-7-2-3-8(17(19)20)6-9(7)15-13(22)16-12(18)10-4-5-11(14)21-10/h2-6H,1H3,(H2,15,16,18,22).
What are the key properties of 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 384.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3283055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).