3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C19H16Cl2N2OS2 — CID 3939700

IUPAC3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C19H16Cl2N2OS2/c1-10(2)11-3-6-13(7-4-11)22-19(25)23-18(24)17-16(21)14-8-5-12(20)9-15(14)26-17/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyQXNYLFNMTNQACC-UHFFFAOYSA-N
MW423.39 g/mol
LogP6.46
Rot. Bonds3

About 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 3939700) has the molecular formula C19H16Cl2N2OS2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID3939700
Molecular FormulaC19H16Cl2N2OS2
Molecular Weight423.39 g/mol
Exact Mass422.01
IUPAC Name3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C19H16Cl2N2OS2/c1-10(2)11-3-6-13(7-4-11)22-19(25)23-18(24)17-16(21)14-8-5-12(20)9-15(14)26-17/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyQXNYLFNMTNQACC-UHFFFAOYSA-N
XLogP6.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 56.46
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

3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 5025451
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23932001
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 124550131
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317643
3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 54859766

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 3939700) is 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is CC(C)c1ccc(NC(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1.
What is the InChIKey of 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QXNYLFNMTNQACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS2/c1-10(2)11-3-6-13(7-4-11)22-19(25)23-18(24)17-16(21)14-8-5-12(20)9-15(14)26-17/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 423.39 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3939700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).