N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide

C24H40N2OS3 — CID 18988231

IUPACN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide
SMILESCCCCCC1CCC(CCCCC)C(C(=O)Nc2c(SC)cc(C)nc2SC)S1
InChIInChI=1S/C24H40N2OS3/c1-6-8-10-12-18-14-15-19(13-11-9-7-2)30-22(18)23(27)26-21-20(28-4)16-17(3)25-24(21)29-5/h16,18-19,22H,6-15H2,1-5H3,(H,26,27)
InChIKeyGGPAAFNABJRSAG-UHFFFAOYSA-N
MW468.80 g/mol
LogP7.81
Rot. Bonds12

About N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide

N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide (PubChem CID 18988231) has the molecular formula C24H40N2OS3 and a molecular weight of 468.80 g/mol. Its IUPAC name is N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide
PubChem CID18988231
Molecular FormulaC24H40N2OS3
Molecular Weight468.80 g/mol
Exact Mass468.23
IUPAC NameN-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide
SMILESCCCCCC1CCC(CCCCC)C(C(=O)Nc2c(SC)cc(C)nc2SC)S1
InChIInChI=1S/C24H40N2OS3/c1-6-8-10-12-18-14-15-19(13-11-9-7-2)30-22(18)23(27)26-21-20(28-4)16-17(3)25-24(21)29-5/h16,18-19,22H,6-15H2,1-5H3,(H,26,27)
InChIKeyGGPAAFNABJRSAG-UHFFFAOYSA-N
XLogP7.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide?
The IUPAC name of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide (CID 18988231) is N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide.
What is the SMILES notation for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide?
The canonical SMILES for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide is CCCCCC1CCC(CCCCC)C(C(=O)Nc2c(SC)cc(C)nc2SC)S1.
What is the InChIKey of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide?
The InChIKey is GGPAAFNABJRSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2OS3/c1-6-8-10-12-18-14-15-19(13-11-9-7-2)30-22(18)23(27)26-21-20(28-4)16-17(3)25-24(21)29-5/h16,18-19,22H,6-15H2,1-5H3,(H,26,27).
What are the key properties of N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide?
N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide has a molecular weight of 468.80 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-3,6-dipentylthiane-2-carboxamide is sourced from PubChem (CID 18988231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).