4,4-dimethyl-N-prop-2-enylthian-3-amine

C10H19NS — CID 79952479

IUPAC4,4-dimethyl-N-prop-2-enylthian-3-amine
SMILESC=CCNC1CSCCC1(C)C
InChIInChI=1S/C10H19NS/c1-4-6-11-9-8-12-7-5-10(9,2)3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyXFRVPIIHZWAQBC-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.29
Rot. Bonds3

About 4,4-dimethyl-N-prop-2-enylthian-3-amine

4,4-dimethyl-N-prop-2-enylthian-3-amine (PubChem CID 79952479) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 4,4-dimethyl-N-prop-2-enylthian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-prop-2-enylthian-3-amine
PubChem CID79952479
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name4,4-dimethyl-N-prop-2-enylthian-3-amine
SMILESC=CCNC1CSCCC1(C)C
InChIInChI=1S/C10H19NS/c1-4-6-11-9-8-12-7-5-10(9,2)3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyXFRVPIIHZWAQBC-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,4-dimethyl-N-prop-2-enylthian-3-amine?
The IUPAC name of 4,4-dimethyl-N-prop-2-enylthian-3-amine (CID 79952479) is 4,4-dimethyl-N-prop-2-enylthian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-prop-2-enylthian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-prop-2-enylthian-3-amine is C=CCNC1CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-N-prop-2-enylthian-3-amine?
The InChIKey is XFRVPIIHZWAQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-4-6-11-9-8-12-7-5-10(9,2)3/h4,9,11H,1,5-8H2,2-3H3.
What are the key properties of 4,4-dimethyl-N-prop-2-enylthian-3-amine?
4,4-dimethyl-N-prop-2-enylthian-3-amine has a molecular weight of 185.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-prop-2-enylthian-3-amine is sourced from PubChem (CID 79952479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).