N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine

C13H23N3S — CID 144799346

IUPACN',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine
SMILESCSNC(CCCN(C)C)c1ccc(C)cn1
InChIInChI=1S/C13H23N3S/c1-11-7-8-12(14-10-11)13(15-17-4)6-5-9-16(2)3/h7-8,10,13,15H,5-6,9H2,1-4H3
InChIKeyANULCRMQHYMRIP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.64
Rot. Bonds7

About N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine

N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine (PubChem CID 144799346) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine
PubChem CID144799346
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine
SMILESCSNC(CCCN(C)C)c1ccc(C)cn1
InChIInChI=1S/C13H23N3S/c1-11-7-8-12(14-10-11)13(15-17-4)6-5-9-16(2)3/h7-8,10,13,15H,5-6,9H2,1-4H3
InChIKeyANULCRMQHYMRIP-UHFFFAOYSA-N
XLogP2.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine?
The IUPAC name of N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine (CID 144799346) is N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine.
What is the SMILES notation for N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine?
The canonical SMILES for N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine is CSNC(CCCN(C)C)c1ccc(C)cn1.
What is the InChIKey of N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine?
The InChIKey is ANULCRMQHYMRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11-7-8-12(14-10-11)13(15-17-4)6-5-9-16(2)3/h7-8,10,13,15H,5-6,9H2,1-4H3.
What are the key properties of N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine?
N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine has a molecular weight of 253.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-1-(5-methyl-2-pyridinyl)-N-methylsulfanylbutane-1,4-diamine is sourced from PubChem (CID 144799346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).