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

C18H18N4OS2 — CID 2861807

IUPACN-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
SMILESCCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIInChI=1S/C18H18N4OS2/c1-2-22-9-8-13-14(10-19)17(25-15(13)11-22)21-18(24)20-16(23)12-6-4-3-5-7-12/h3-7H,2,8-9,11H2,1H3,(H2,20,21,23,24)
InChIKeyAFCWXHITLOTFIZ-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.12
Rot. Bonds3

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

N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide (PubChem CID 2861807) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
PubChem CID2861807
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC NameN-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
SMILESCCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIInChI=1S/C18H18N4OS2/c1-2-22-9-8-13-14(10-19)17(25-15(13)11-22)21-18(24)20-16(23)12-6-4-3-5-7-12/h3-7H,2,8-9,11H2,1H3,(H2,20,21,23,24)
InChIKeyAFCWXHITLOTFIZ-UHFFFAOYSA-N
XLogP3.12
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 796265
N-(6-acetyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597271
N-{3-[(diethylamino)methyl]-4,5-dimethylthiophen-2-yl}benzamide
CID 833802
N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
CID 1130140
N-((3-cyano-5,5,6-trimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)carbamothioyl)benzamide
CID 1208225
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 738894
4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
CID 1256216
2-(benzylamino)-6-(4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 118735966
N-(3-Cyano-4,5,6,7-tetrahydrobenzo(b)thien-2-yl)benzamide
CID 290221
Thieno(2,3-d)pyrimidin-4(1H)-one, 2,3-dihydro-3-methyl-5-phenyl-2-thioxo-
CID 2432626
N-[3-Cyano-4-methyl-5-(pyrrolidine-1-carbonyl)-thiophen-2-yl]-benzamide
CID 829077
N-[4,5-dimethyl-3-(1-piperidinylmethyl)-2-thienyl]-2-fluorobenzamide
CID 852250

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide (CID 2861807) is N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide is CCN1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1.
What is the InChIKey of N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
The InChIKey is AFCWXHITLOTFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-2-22-9-8-13-14(10-19)17(25-15(13)11-22)21-18(24)20-16(23)12-6-4-3-5-7-12/h3-7H,2,8-9,11H2,1H3,(H2,20,21,23,24).
What are the key properties of N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide?
N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide has a molecular weight of 370.50 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2861807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).