N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C23H14Cl2N4OS2 — CID 17114807

IUPACN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C23H14Cl2N4OS2/c24-13-8-9-15-18(11-13)32-20(19(15)25)22(30)29-23(31)26-14-5-3-4-12(10-14)21-27-16-6-1-2-7-17(16)28-21/h1-11H,(H,27,28)(H2,26,29,30,31)
InChIKeyNRAMFBSNBPUKOC-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.88
Rot. Bonds3

About N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 17114807) has the molecular formula C23H14Cl2N4OS2 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID17114807
Molecular FormulaC23H14Cl2N4OS2
Molecular Weight497.43 g/mol
Exact Mass496.00
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C23H14Cl2N4OS2/c24-13-8-9-15-18(11-13)32-20(19(15)25)22(30)29-23(31)26-14-5-3-4-12(10-14)21-27-16-6-1-2-7-17(16)28-21/h1-11H,(H,27,28)(H2,26,29,30,31)
InChIKeyNRAMFBSNBPUKOC-UHFFFAOYSA-N
XLogP6.88
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17104294
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 22777518
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 5038719
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,6-difluorobenzamide
CID 3706187
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-methoxybenzamide
CID 2810335
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-methylpropanamide
CID 763445
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 1104078
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,5-dimethylbenzamide
CID 969400
N-(1H-benzimidazol-2-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 8001748
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 5025451

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 17114807) is N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is NRAMFBSNBPUKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4OS2/c24-13-8-9-15-18(11-13)32-20(19(15)25)22(30)29-23(31)26-14-5-3-4-12(10-14)21-27-16-6-1-2-7-17(16)28-21/h1-11H,(H,27,28)(H2,26,29,30,31).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 497.43 g/mol, XLogP of 6.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17114807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).