N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C15H22N2OS3 — CID 81266545

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCC(C)CN(CCC(N)=S)C(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H22N2OS3/c1-10(2)8-17(5-3-14(16)19)15(18)13-7-11-9-20-6-4-12(11)21-13/h7,10H,3-6,8-9H2,1-2H3,(H2,16,19)
InChIKeyOTOFYPSQUMALRQ-UHFFFAOYSA-N
MW342.56 g/mol
LogP3.31
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 81266545) has the molecular formula C15H22N2OS3 and a molecular weight of 342.56 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID81266545
Molecular FormulaC15H22N2OS3
Molecular Weight342.56 g/mol
Exact Mass342.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESCC(C)CN(CCC(N)=S)C(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H22N2OS3/c1-10(2)8-17(5-3-14(16)19)15(18)13-7-11-9-20-6-4-12(11)21-13/h7,10H,3-6,8-9H2,1-2H3,(H2,16,19)
InChIKeyOTOFYPSQUMALRQ-UHFFFAOYSA-N
XLogP3.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 81266545) is N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is CC(C)CN(CCC(N)=S)C(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is OTOFYPSQUMALRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS3/c1-10(2)8-17(5-3-14(16)19)15(18)13-7-11-9-20-6-4-12(11)21-13/h7,10H,3-6,8-9H2,1-2H3,(H2,16,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 342.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 81266545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).