5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide

C13H11BrN2OS2 — CID 62972030

IUPAC5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)s1)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H11BrN2OS2/c1-16(13(17)10-5-6-11(14)19-10)9-4-2-3-8(7-9)12(15)18/h2-7H,1H3,(H2,15,18)
InChIKeyXROVMMUFQGQVPX-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.42
Rot. Bonds3

About 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide

5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide (PubChem CID 62972030) has the molecular formula C13H11BrN2OS2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
PubChem CID62972030
Molecular FormulaC13H11BrN2OS2
Molecular Weight355.28 g/mol
Exact Mass353.95
IUPAC Name5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)s1)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H11BrN2OS2/c1-16(13(17)10-5-6-11(14)19-10)9-4-2-3-8(7-9)12(15)18/h2-7H,1H3,(H2,15,18)
InChIKeyXROVMMUFQGQVPX-UHFFFAOYSA-N
XLogP3.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioylphenyl)-5-chloro-N-methylthiophene-2-carboxamide
CID 62972039
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
5-bromo-N-(3-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 47407994
2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 107987798
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
5-bromo-N-(3-carbamothioylphenyl)-N-methylfuran-2-carboxamide
CID 62969760
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759
N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide
CID 81453831
5-bromo-N-(4-hydroxyphenyl)-N-methylthiophene-2-carboxamide
CID 28739338
N-(3-carbamothioylphenyl)-N-methylpyridine-2-carboxamide
CID 62970625

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide (CID 62972030) is 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide is CN(C(=O)c1ccc(Br)s1)c1cccc(C(N)=S)c1.
What is the InChIKey of 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide?
The InChIKey is XROVMMUFQGQVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS2/c1-16(13(17)10-5-6-11(14)19-10)9-4-2-3-8(7-9)12(15)18/h2-7H,1H3,(H2,15,18).
What are the key properties of 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide?
5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide has a molecular weight of 355.28 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 62972030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).