N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide

C12H8BrClN2OS2 — CID 107789645

IUPACN-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C12H8BrClN2OS2/c13-7-5-6(11(15)18)1-2-8(7)16-12(17)9-3-4-10(14)19-9/h1-5H,(H2,15,18)(H,16,17)
InChIKeyRMSWFYHILCGKQI-UHFFFAOYSA-N
MW375.70 g/mol
LogP4.05
Rot. Bonds3

About N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide

N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide (PubChem CID 107789645) has the molecular formula C12H8BrClN2OS2 and a molecular weight of 375.70 g/mol. Its IUPAC name is N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide
PubChem CID107789645
Molecular FormulaC12H8BrClN2OS2
Molecular Weight375.70 g/mol
Exact Mass373.89
IUPAC NameN-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C12H8BrClN2OS2/c13-7-5-6(11(15)18)1-2-8(7)16-12(17)9-3-4-10(14)19-9/h1-5H,(H2,15,18)(H,16,17)
InChIKeyRMSWFYHILCGKQI-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.70
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-carbamothioylphenyl)-5-ethylthiophene-2-carboxamide
CID 107789968
4-bromo-N-(2-bromo-4-carbamothioylphenyl)-2-chlorobenzamide
CID 107789911
N-(2-amino-4-bromophenyl)-5-chlorothiophene-2-carboxamide
CID 62278188
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
3-bromo-N-(2-bromo-4-carbamothioylphenyl)benzamide
CID 107789578
N-(2-bromo-4-carbamothioylphenyl)-2-chloro-3-fluorobenzamide
CID 107789965
4-bromo-N-(2-bromo-4-carbamothioylphenyl)-2-hydroxybenzamide
CID 107789542
N-(2-bromo-4-carbamothioylphenyl)-2-hydroxy-5-iodobenzamide
CID 107789533
N-(2-bromo-4-carbamothioylphenyl)-2-(2-chlorophenyl)acetamide
CID 107789853
N-(2-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 63724601
N-(2-bromo-4-carbamothioylphenyl)-2-hydroxy-3-methylbenzamide
CID 107789633
5-chloro-N-(4-chloro-2-methylphenyl)thiophene-2-carboxamide
CID 17432904

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide (CID 107789645) is N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide is NC(=S)c1ccc(NC(=O)c2ccc(Cl)s2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide?
The InChIKey is RMSWFYHILCGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2OS2/c13-7-5-6(11(15)18)1-2-8(7)16-12(17)9-3-4-10(14)19-9/h1-5H,(H2,15,18)(H,16,17).
What are the key properties of N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide?
N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide has a molecular weight of 375.70 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-carbamothioylphenyl)-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 107789645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).