N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide

C17H11BrN2O3S — CID 2333906

IUPACN-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)20-15(21)13-9-10-3-1-2-4-14(10)23-16(13)22/h1-9H,(H2,19,20,21,24)
InChIKeyFAQBBFNNALHPCK-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.68
Rot. Bonds2

About N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide

N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide (PubChem CID 2333906) has the molecular formula C17H11BrN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
PubChem CID2333906
Molecular FormulaC17H11BrN2O3S
Molecular Weight403.26 g/mol
Exact Mass401.97
IUPAC NameN-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)20-15(21)13-9-10-3-1-2-4-14(10)23-16(13)22/h1-9H,(H2,19,20,21,24)
InChIKeyFAQBBFNNALHPCK-UHFFFAOYSA-N
XLogP3.68
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2202133
1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
CID 171905530
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
CID 11257786
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2200235
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide (CID 2333906) is N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide is O=C(NC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
The InChIKey is FAQBBFNNALHPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)20-15(21)13-9-10-3-1-2-4-14(10)23-16(13)22/h1-9H,(H2,19,20,21,24).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide?
N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide has a molecular weight of 403.26 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2333906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).