4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane

C18H24N4S2 — CID 160764980

IUPAC4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane
SMILESCCCc1ccncc1C#N.CCCc1ccncc1C(N)=S.S
InChIInChI=1S/C9H12N2S.C9H10N2.H2S/c1-2-3-7-4-5-11-6-8(7)9(10)12;1-2-3-8-4-5-11-7-9(8)6-10;/h4-6H,2-3H2,1H3,(H2,10,12);4-5,7H,2-3H2,1H3;1H2
InChIKeyRYOFFSOVQQZRQP-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.69
Rot. Bonds5

About 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane

4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane (PubChem CID 160764980) has the molecular formula C18H24N4S2 and a molecular weight of 360.55 g/mol. Its IUPAC name is 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane.

Molecular Properties

Compound Name4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane
PubChem CID160764980
Molecular FormulaC18H24N4S2
Molecular Weight360.55 g/mol
Exact Mass360.14
IUPAC Name4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane
SMILESCCCc1ccncc1C#N.CCCc1ccncc1C(N)=S.S
InChIInChI=1S/C9H12N2S.C9H10N2.H2S/c1-2-3-7-4-5-11-6-8(7)9(10)12;1-2-3-8-4-5-11-7-9(8)6-10;/h4-6H,2-3H2,1H3,(H2,10,12);4-5,7H,2-3H2,1H3;1H2
InChIKeyRYOFFSOVQQZRQP-UHFFFAOYSA-N
XLogP3.69
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.69
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 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane?
The IUPAC name of 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane (CID 160764980) is 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane.
What is the SMILES notation for 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane?
The canonical SMILES for 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane is CCCc1ccncc1C#N.CCCc1ccncc1C(N)=S.S.
What is the InChIKey of 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane?
The InChIKey is RYOFFSOVQQZRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.C9H10N2.H2S/c1-2-3-7-4-5-11-6-8(7)9(10)12;1-2-3-8-4-5-11-7-9(8)6-10;/h4-6H,2-3H2,1H3,(H2,10,12);4-5,7H,2-3H2,1H3;1H2.
What are the key properties of 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane?
4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane has a molecular weight of 360.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylpyridine-3-carbonitrile;4-propylpyridine-3-carbothioamide;sulfane is sourced from PubChem (CID 160764980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).