3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine

C11H22N2S — CID 79957958

IUPAC3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine
SMILESC=CCNC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C11H22N2S/c1-4-5-13-11(7-12)6-10(2,3)8-14-9-11/h4,13H,1,5-9,12H2,2-3H3
InChIKeyDCKSYBVGOGNNCO-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.62
Rot. Bonds4

About 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine

3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine (PubChem CID 79957958) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine
PubChem CID79957958
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine
SMILESC=CCNC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C11H22N2S/c1-4-5-13-11(7-12)6-10(2,3)8-14-9-11/h4,13H,1,5-9,12H2,2-3H3
InChIKeyDCKSYBVGOGNNCO-UHFFFAOYSA-N
XLogP1.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.62
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)-5,5-dimethyl-N-prop-2-enylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine (CID 79957958) is 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine is C=CCNC1(CN)CSCC(C)(C)C1.
What is the InChIKey of 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine?
The InChIKey is DCKSYBVGOGNNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-4-5-13-11(7-12)6-10(2,3)8-14-9-11/h4,13H,1,5-9,12H2,2-3H3.
What are the key properties of 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine?
3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine has a molecular weight of 214.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine is sourced from PubChem (CID 79957958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).