N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide

C18H17N3OS2 — CID 12005434

IUPACN-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
SMILESCC1CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2C1
InChIInChI=1S/C18H17N3OS2/c1-11-7-8-15-13(9-11)14(10-19)17(24-15)21-18(23)20-16(22)12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3,(H2,20,21,22,23)
InChIKeyZIDKAOZWFJKVMK-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.87
Rot. Bonds2

About N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide

N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide (PubChem CID 12005434) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
PubChem CID12005434
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC NameN-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
SMILESCC1CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2C1
InChIInChI=1S/C18H17N3OS2/c1-11-7-8-15-13(9-11)14(10-19)17(24-15)21-18(23)20-16(22)12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3,(H2,20,21,22,23)
InChIKeyZIDKAOZWFJKVMK-UHFFFAOYSA-N
XLogP3.87
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide (CID 12005434) is N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide is CC1CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2C1.
What is the InChIKey of N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?
The InChIKey is ZIDKAOZWFJKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-11-7-8-15-13(9-11)14(10-19)17(24-15)21-18(23)20-16(22)12-5-3-2-4-6-12/h2-6,11H,7-9H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?
N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide has a molecular weight of 355.49 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 12005434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).