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

C17H15N3OS2 — CID 796265

IUPACN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
SMILESN#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C17H15N3OS2/c18-10-13-12-8-4-5-9-14(12)23-16(13)20-17(22)19-15(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,19,20,21,22)
InChIKeyIBQJWZNNSYUOII-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.63
Rot. Bonds2

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

N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide (PubChem CID 796265) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
PubChem CID796265
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC NameN-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
SMILESN#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C17H15N3OS2/c18-10-13-12-8-4-5-9-14(12)23-16(13)20-17(22)19-15(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,19,20,21,22)
InChIKeyIBQJWZNNSYUOII-UHFFFAOYSA-N
XLogP3.63
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.63
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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide (CID 796265) is N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide is N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?
The InChIKey is IBQJWZNNSYUOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c18-10-13-12-8-4-5-9-14(12)23-16(13)20-17(22)19-15(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,19,20,21,22).
What are the key properties of N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide?
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide has a molecular weight of 341.46 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 796265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).