N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine

C13H32N4S — CID 160546808

IUPACN'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine
SMILESCNCCC(C)SC.CNCCCC/N=C(\C)N
InChIInChI=1S/C7H17N3.C6H15NS/c1-7(8)10-6-4-3-5-9-2;1-6(8-3)4-5-7-2/h9H,3-6H2,1-2H3,(H2,8,10);6-7H,4-5H2,1-3H3
InChIKeyQXNQPLWWXNIJCS-UHFFFAOYSA-N
MW276.49 g/mol
LogP1.71
Rot. Bonds9

About N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine

N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine (PubChem CID 160546808) has the molecular formula C13H32N4S and a molecular weight of 276.49 g/mol. Its IUPAC name is N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine
PubChem CID160546808
Molecular FormulaC13H32N4S
Molecular Weight276.49 g/mol
Exact Mass276.23
IUPAC NameN'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine
SMILESCNCCC(C)SC.CNCCCC/N=C(\C)N
InChIInChI=1S/C7H17N3.C6H15NS/c1-7(8)10-6-4-3-5-9-2;1-6(8-3)4-5-7-2/h9H,3-6H2,1-2H3,(H2,8,10);6-7H,4-5H2,1-3H3
InChIKeyQXNQPLWWXNIJCS-UHFFFAOYSA-N
XLogP1.71
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine?
The IUPAC name of N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine (CID 160546808) is N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine is CNCCC(C)SC.CNCCCC/N=C(\C)N.
What is the InChIKey of N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine?
The InChIKey is QXNQPLWWXNIJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3.C6H15NS/c1-7(8)10-6-4-3-5-9-2;1-6(8-3)4-5-7-2/h9H,3-6H2,1-2H3,(H2,8,10);6-7H,4-5H2,1-3H3.
What are the key properties of N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine?
N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine has a molecular weight of 276.49 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(methylamino)butyl]ethanimidamide;N-methyl-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 160546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).