N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide

C12H9IN2OS2 — CID 79693852

IUPACN-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2csc(I)c2)cc1
InChIInChI=1S/C12H9IN2OS2/c13-10-5-8(6-18-10)12(16)15-9-3-1-7(2-4-9)11(14)17/h1-6H,(H2,14,17)(H,15,16)
InChIKeyYVXJGOVDWWUQBX-UHFFFAOYSA-N
MW388.26 g/mol
LogP3.24
Rot. Bonds3

About N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide

N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide (PubChem CID 79693852) has the molecular formula C12H9IN2OS2 and a molecular weight of 388.26 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide
PubChem CID79693852
Molecular FormulaC12H9IN2OS2
Molecular Weight388.26 g/mol
Exact Mass387.92
IUPAC NameN-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2csc(I)c2)cc1
InChIInChI=1S/C12H9IN2OS2/c13-10-5-8(6-18-10)12(16)15-9-3-1-7(2-4-9)11(14)17/h1-6H,(H2,14,17)(H,15,16)
InChIKeyYVXJGOVDWWUQBX-UHFFFAOYSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-4-carbamothioylbenzamide
CID 60559112
5-iodo-N-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxamide
CID 78949352
N-(4-ethoxyphenyl)-5-iodothiophene-3-carboxamide
CID 78949254
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-5-iodothiophene-3-carboxamide
CID 79691671
5-iodo-N-(4-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 78948690
N-(4-carbamothioylphenyl)-4-fluorobenzamide
CID 24710557
N-(6-bromonaphthalen-2-yl)-5-iodothiophene-3-carboxamide
CID 81259590
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
5-iodo-N-(4-propoxyphenyl)thiophene-3-carboxamide
CID 79693136
5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide
CID 78949881
N-(4-cyclopentylsulfanylphenyl)-5-iodothiophene-3-carboxamide
CID 79691673
N-(4-carbamothioylphenyl)-2-hydroxy-5-iodobenzamide
CID 107731512

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide?
The IUPAC name of N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide (CID 79693852) is N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide is NC(=S)c1ccc(NC(=O)c2csc(I)c2)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide?
The InChIKey is YVXJGOVDWWUQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2OS2/c13-10-5-8(6-18-10)12(16)15-9-3-1-7(2-4-9)11(14)17/h1-6H,(H2,14,17)(H,15,16).
What are the key properties of N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide?
N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide has a molecular weight of 388.26 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79693852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).