N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide

C19H20N4OS2 — CID 1208225

IUPACN-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
SMILESCN1Cc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C
InChIInChI=1S/C19H20N4OS2/c1-19(2)9-13-14(10-20)17(26-15(13)11-23(19)3)22-18(25)21-16(24)12-7-5-4-6-8-12/h4-8H,9,11H2,1-3H3,(H2,21,22,24,25)
InChIKeyUISUIXNIEAADCJ-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.51
Rot. Bonds2

About N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide

N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide (PubChem CID 1208225) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
PubChem CID1208225
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC NameN-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
SMILESCN1Cc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C
InChIInChI=1S/C19H20N4OS2/c1-19(2)9-13-14(10-20)17(26-15(13)11-23(19)3)22-18(25)21-16(24)12-7-5-4-6-8-12/h4-8H,9,11H2,1-3H3,(H2,21,22,24,25)
InChIKeyUISUIXNIEAADCJ-UHFFFAOYSA-N
XLogP3.51
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
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-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide (CID 1208225) is N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide is CN1Cc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C.
What is the InChIKey of N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The InChIKey is UISUIXNIEAADCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-19(2)9-13-14(10-20)17(26-15(13)11-23(19)3)22-18(25)21-16(24)12-7-5-4-6-8-12/h4-8H,9,11H2,1-3H3,(H2,21,22,24,25).
What are the key properties of N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide has a molecular weight of 384.53 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1208225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).