N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide

C10H20N4S — CID 89087713

IUPACN-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide
SMILESCC(N)N(C)C(=S)C1=C(CN)CCNC1
InChIInChI=1S/C10H20N4S/c1-7(12)14(2)10(15)9-6-13-4-3-8(9)5-11/h7,13H,3-6,11-12H2,1-2H3
InChIKeyYGWBHJZIDVLTML-UHFFFAOYSA-N
MW228.36 g/mol
LogP-0.20
Rot. Bonds3

About N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide

N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide (PubChem CID 89087713) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide
PubChem CID89087713
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC NameN-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide
SMILESCC(N)N(C)C(=S)C1=C(CN)CCNC1
InChIInChI=1S/C10H20N4S/c1-7(12)14(2)10(15)9-6-13-4-3-8(9)5-11/h7,13H,3-6,11-12H2,1-2H3
InChIKeyYGWBHJZIDVLTML-UHFFFAOYSA-N
XLogP-0.20
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide?
The IUPAC name of N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide (CID 89087713) is N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide.
What is the SMILES notation for N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide?
The canonical SMILES for N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide is CC(N)N(C)C(=S)C1=C(CN)CCNC1.
What is the InChIKey of N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide?
The InChIKey is YGWBHJZIDVLTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-7(12)14(2)10(15)9-6-13-4-3-8(9)5-11/h7,13H,3-6,11-12H2,1-2H3.
What are the key properties of N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide?
N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide has a molecular weight of 228.36 g/mol, XLogP of -0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-4-(aminomethyl)-N-methyl-1,2,3,6-tetrahydropyridine-5-carbothioamide is sourced from PubChem (CID 89087713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).