N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide

C19H20N4OS2 — CID 1130140

IUPACN-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
SMILESCCCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIInChI=1S/C19H20N4OS2/c1-2-9-23-10-8-14-15(11-20)18(26-16(14)12-23)22-19(25)21-17(24)13-6-4-3-5-7-13/h3-7H,2,8-10,12H2,1H3,(H2,21,22,24,25)
InChIKeyLNAZFNROEFHGSW-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.51
Rot. Bonds4

About N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide

N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide (PubChem CID 1130140) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
PubChem CID1130140
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC NameN-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
SMILESCCCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIInChI=1S/C19H20N4OS2/c1-2-9-23-10-8-14-15(11-20)18(26-16(14)12-23)22-19(25)21-17(24)13-6-4-3-5-7-13/h3-7H,2,8-10,12H2,1H3,(H2,21,22,24,25)
InChIKeyLNAZFNROEFHGSW-UHFFFAOYSA-N
XLogP3.51
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide (CID 1130140) is N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide is CCCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1.
What is the InChIKey of N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The InChIKey is LNAZFNROEFHGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-2-9-23-10-8-14-15(11-20)18(26-16(14)12-23)22-19(25)21-17(24)13-6-4-3-5-7-13/h3-7H,2,8-10,12H2,1H3,(H2,21,22,24,25).
What are the key properties of N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide has a molecular weight of 384.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1130140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).