4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide

C13H10Br2N2OS2 — CID 80536329

IUPAC4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H10Br2N2OS2/c14-9-5-10(20-11(9)15)13(18)17-6-7-2-1-3-8(4-7)12(16)19/h1-5H,6H2,(H2,16,19)(H,17,18)
InChIKeyZLTOIDDDZLXVCM-UHFFFAOYSA-N
MW434.18 g/mol
LogP3.84
Rot. Bonds4

About 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide

4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 80536329) has the molecular formula C13H10Br2N2OS2 and a molecular weight of 434.18 g/mol. Its IUPAC name is 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide
PubChem CID80536329
Molecular FormulaC13H10Br2N2OS2
Molecular Weight434.18 g/mol
Exact Mass431.86
IUPAC Name4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H10Br2N2OS2/c14-9-5-10(20-11(9)15)13(18)17-6-7-2-1-3-8(4-7)12(16)19/h1-5H,6H2,(H2,16,19)(H,17,18)
InChIKeyZLTOIDDDZLXVCM-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide (CID 80536329) is 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide is NC(=S)c1cccc(CNC(=O)c2cc(Br)c(Br)s2)c1.
What is the InChIKey of 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is ZLTOIDDDZLXVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2OS2/c14-9-5-10(20-11(9)15)13(18)17-6-7-2-1-3-8(4-7)12(16)19/h1-5H,6H2,(H2,16,19)(H,17,18).
What are the key properties of 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide?
4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 434.18 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 80536329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).