3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide

C13H11ClN2OS2 — CID 821964

IUPAC3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NC1CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H11ClN2OS2/c14-10-8-3-1-2-4-9(8)19-11(10)12(17)16-13(18)15-7-5-6-7/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKeyNWIHRKCZDKTSRZ-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.32
Rot. Bonds2

About 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide (PubChem CID 821964) has the molecular formula C13H11ClN2OS2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide
PubChem CID821964
Molecular FormulaC13H11ClN2OS2
Molecular Weight310.83 g/mol
Exact Mass310.00
IUPAC Name3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NC1CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H11ClN2OS2/c14-10-8-3-1-2-4-9(8)19-11(10)12(17)16-13(18)15-7-5-6-7/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKeyNWIHRKCZDKTSRZ-UHFFFAOYSA-N
XLogP3.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.32
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 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide (CID 821964) is 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide is O=C(NC(=S)NC1CC1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NWIHRKCZDKTSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS2/c14-10-8-3-1-2-4-9(8)19-11(10)12(17)16-13(18)15-7-5-6-7/h1-4,7H,5-6H2,(H2,15,16,17,18).
What are the key properties of 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide has a molecular weight of 310.83 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopropylcarbamothioyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 821964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).