2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol

C17H29NS — CID 145365228

IUPAC2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol
SMILESC=C(C)CC(C)(N)Cc1ccccc1.CC(C)(C)S
InChIInChI=1S/C13H19N.C4H10S/c1-11(2)9-13(3,14)10-12-7-5-4-6-8-12;1-4(2,3)5/h4-8H,1,9-10,14H2,2-3H3;5H,1-3H3
InChIKeyXGMXMWWYNIUZQL-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.63
Rot. Bonds4

About 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol

2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol (PubChem CID 145365228) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol.

Molecular Properties

Compound Name2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol
PubChem CID145365228
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol
SMILESC=C(C)CC(C)(N)Cc1ccccc1.CC(C)(C)S
InChIInChI=1S/C13H19N.C4H10S/c1-11(2)9-13(3,14)10-12-7-5-4-6-8-12;1-4(2,3)5/h4-8H,1,9-10,14H2,2-3H3;5H,1-3H3
InChIKeyXGMXMWWYNIUZQL-UHFFFAOYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol?
The IUPAC name of 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol (CID 145365228) is 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol.
What is the SMILES notation for 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol?
The canonical SMILES for 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol is C=C(C)CC(C)(N)Cc1ccccc1.CC(C)(C)S.
What is the InChIKey of 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol?
The InChIKey is XGMXMWWYNIUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C4H10S/c1-11(2)9-13(3,14)10-12-7-5-4-6-8-12;1-4(2,3)5/h4-8H,1,9-10,14H2,2-3H3;5H,1-3H3.
What are the key properties of 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol?
2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol has a molecular weight of 279.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-phenylpent-4-en-2-amine;2-methylpropane-2-thiol is sourced from PubChem (CID 145365228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).