N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide

C11H16N4OS — CID 104670412

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide
SMILESCC(C)N(CCC(N)=S)C(=O)c1ccnnc1
InChIInChI=1S/C11H16N4OS/c1-8(2)15(6-4-10(12)17)11(16)9-3-5-13-14-7-9/h3,5,7-8H,4,6H2,1-2H3,(H2,12,17)
InChIKeyWITWUYUGEHTAEZ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.00
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide (PubChem CID 104670412) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide
PubChem CID104670412
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide
SMILESCC(C)N(CCC(N)=S)C(=O)c1ccnnc1
InChIInChI=1S/C11H16N4OS/c1-8(2)15(6-4-10(12)17)11(16)9-3-5-13-14-7-9/h3,5,7-8H,4,6H2,1-2H3,(H2,12,17)
InChIKeyWITWUYUGEHTAEZ-UHFFFAOYSA-N
XLogP1.00
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.00
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-propan-2-ylpyridazine-4-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide (CID 104670412) is N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide is CC(C)N(CCC(N)=S)C(=O)c1ccnnc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide?
The InChIKey is WITWUYUGEHTAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-8(2)15(6-4-10(12)17)11(16)9-3-5-13-14-7-9/h3,5,7-8H,4,6H2,1-2H3,(H2,12,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpyridazine-4-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 1.00, 5 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-propan-2-ylpyridazine-4-carboxamide is sourced from PubChem (CID 104670412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).