3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine

C10H20N2S — CID 79951434

IUPAC3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine
SMILESC=CCNC1(CN)CCCSC1C
InChIInChI=1S/C10H20N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h3,9,12H,1,4-8,11H2,2H3
InChIKeyORZNQDTZZZLWDD-UHFFFAOYSA-N
MW200.35 g/mol
LogP1.38
Rot. Bonds4

About 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine

3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine (PubChem CID 79951434) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine
PubChem CID79951434
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine
SMILESC=CCNC1(CN)CCCSC1C
InChIInChI=1S/C10H20N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h3,9,12H,1,4-8,11H2,2H3
InChIKeyORZNQDTZZZLWDD-UHFFFAOYSA-N
XLogP1.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine (CID 79951434) is 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine is C=CCNC1(CN)CCCSC1C.
What is the InChIKey of 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine?
The InChIKey is ORZNQDTZZZLWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h3,9,12H,1,4-8,11H2,2H3.
What are the key properties of 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine?
3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine has a molecular weight of 200.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine is sourced from PubChem (CID 79951434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).