N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide

C15H21N3OS2 — CID 80587184

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide
SMILESNC(=S)CCN(Cc1cccnc1)C(=O)C1CCCCS1
InChIInChI=1S/C15H21N3OS2/c16-14(20)6-8-18(11-12-4-3-7-17-10-12)15(19)13-5-1-2-9-21-13/h3-4,7,10,13H,1-2,5-6,8-9,11H2,(H2,16,20)
InChIKeyQXPXCTXHIQPTTN-UHFFFAOYSA-N
MW323.49 g/mol
LogP2.37
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide (PubChem CID 80587184) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide
PubChem CID80587184
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide
SMILESNC(=S)CCN(Cc1cccnc1)C(=O)C1CCCCS1
InChIInChI=1S/C15H21N3OS2/c16-14(20)6-8-18(11-12-4-3-7-17-10-12)15(19)13-5-1-2-9-21-13/h3-4,7,10,13H,1-2,5-6,8-9,11H2,(H2,16,20)
InChIKeyQXPXCTXHIQPTTN-UHFFFAOYSA-N
XLogP2.37
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 65216045
N-[2-(2-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 110426908
N-(3-aminopropyl)-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 107000128
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
CID 114808064
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-cyclopropyl-N-(pyridin-3-ylmethyl)propanamide
CID 83150108
(2R)-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 104901002
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 110360995
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
2-amino-N-methyl-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 64824292
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 65268022
3-[(4-bromo-1,3-thiazol-2-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 79399337
1-amino-1-(pyridin-3-ylmethyl)urea
CID 155026143

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide (CID 80587184) is N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide is NC(=S)CCN(Cc1cccnc1)C(=O)C1CCCCS1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide?
The InChIKey is QXPXCTXHIQPTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2/c16-14(20)6-8-18(11-12-4-3-7-17-10-12)15(19)13-5-1-2-9-21-13/h3-4,7,10,13H,1-2,5-6,8-9,11H2,(H2,16,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-(pyridin-3-ylmethyl)thiane-2-carboxamide has a molecular weight of 323.49 g/mol, XLogP of 2.37, 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-(pyridin-3-ylmethyl)thiane-2-carboxamide is sourced from PubChem (CID 80587184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).