N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide

C17H13BrN2O3S — CID 9184943

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccco1
InChIInChI=1S/C17H13BrN2O3S/c18-12-5-3-11(4-6-12)14-8-7-13(23-14)10-19-17(24)20-16(21)15-2-1-9-22-15/h1-9H,10H2,(H2,19,20,21,24)
InChIKeyNHTLLSBUGYXKJO-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.11
Rot. Bonds4

About N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide (PubChem CID 9184943) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
PubChem CID9184943
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccco1
InChIInChI=1S/C17H13BrN2O3S/c18-12-5-3-11(4-6-12)14-8-7-13(23-14)10-19-17(24)20-16(21)15-2-1-9-22-15/h1-9H,10H2,(H2,19,20,21,24)
InChIKeyNHTLLSBUGYXKJO-UHFFFAOYSA-N
XLogP4.11
TPSA67.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
CID 702076
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17334498
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
CID 17334224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
CID 17334219
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methyl]furan-2-carboxamide
CID 17335172
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-fluorobenzamide
CID 9204118
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 28687599
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 54860237

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide (CID 9184943) is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide is O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccco1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide?
The InChIKey is NHTLLSBUGYXKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c18-12-5-3-11(4-6-12)14-8-7-13(23-14)10-19-17(24)20-16(21)15-2-1-9-22-15/h1-9H,10H2,(H2,19,20,21,24).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide?
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide has a molecular weight of 405.27 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 9184943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).