6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C19H30N4O2S2 — CID 155564471

IUPAC6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCN(C(=S)NCCCC)C2
InChIInChI=1S/C19H30N4O2S2/c1-3-5-7-8-15(24)22-18-16(17(20)25)13-9-11-23(12-14(13)27-18)19(26)21-10-6-4-2/h3-12H2,1-2H3,(H2,20,25)(H,21,26)(H,22,24)
InChIKeyWCNFFVWYNBDVAR-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.40
Rot. Bonds9

About 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 155564471) has the molecular formula C19H30N4O2S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID155564471
Molecular FormulaC19H30N4O2S2
Molecular Weight410.61 g/mol
Exact Mass410.18
IUPAC Name6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCCCCCC(=O)Nc1sc2c(c1C(N)=O)CCN(C(=S)NCCCC)C2
InChIInChI=1S/C19H30N4O2S2/c1-3-5-7-8-15(24)22-18-16(17(20)25)13-9-11-23(12-14(13)27-18)19(26)21-10-6-4-2/h3-12H2,1-2H3,(H2,20,25)(H,21,26)(H,22,24)
InChIKeyWCNFFVWYNBDVAR-UHFFFAOYSA-N
XLogP3.40
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide with MolForge

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Related Compounds

(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 611038
2-Amino-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 614439
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7-hexahydro-3-methyl-2-thioxo-
CID 899318
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,2,3,5,6,7,8,9-octahydro-3-ethyl-2-thioxo-
CID 1550060
3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2349018
4-(2-Methoxyethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2376086
4-(3-Methoxypropyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2431987
6-ethyl-6-methyl-5,8-dihydro-1H-thiopyrano[2,3]thieno[2,4-b]pyrimidine-2,4-dione
CID 657862
2,3,5,6,7,8-Hexahydro-3-methyl-2-thioxo(1)benzothieno(2,3-d)pyrimidin-4(1H)-one
CID 736192
6-Acetyl-2-amino-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxamide
CID 25219685
6-ethyl-3-(3-methylbutyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 2097915

Frequently Asked Questions

What is the IUPAC name of 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 155564471) is 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCCCCC(=O)Nc1sc2c(c1C(N)=O)CCN(C(=S)NCCCC)C2.
What is the InChIKey of 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is WCNFFVWYNBDVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S2/c1-3-5-7-8-15(24)22-18-16(17(20)25)13-9-11-23(12-14(13)27-18)19(26)21-10-6-4-2/h3-12H2,1-2H3,(H2,20,25)(H,21,26)(H,22,24).
What are the key properties of 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 410.61 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylcarbamothioyl)-2-(hexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 155564471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).