3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine

C15H24N2OS — CID 79947900

IUPAC3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine
SMILESCOc1ccc(NC2(CN)CSCCC2(C)C)cc1
InChIInChI=1S/C15H24N2OS/c1-14(2)8-9-19-11-15(14,10-16)17-12-4-6-13(18-3)7-5-12/h4-7,17H,8-11,16H2,1-3H3
InChIKeyPXHZXPHZBFPZKQ-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.97
Rot. Bonds4

About 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine

3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine (PubChem CID 79947900) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine
PubChem CID79947900
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine
SMILESCOc1ccc(NC2(CN)CSCCC2(C)C)cc1
InChIInChI=1S/C15H24N2OS/c1-14(2)8-9-19-11-15(14,10-16)17-12-4-6-13(18-3)7-5-12/h4-7,17H,8-11,16H2,1-3H3
InChIKeyPXHZXPHZBFPZKQ-UHFFFAOYSA-N
XLogP2.97
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine (CID 79947900) is 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine is COc1ccc(NC2(CN)CSCCC2(C)C)cc1.
What is the InChIKey of 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine?
The InChIKey is PXHZXPHZBFPZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-14(2)8-9-19-11-15(14,10-16)17-12-4-6-13(18-3)7-5-12/h4-7,17H,8-11,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine?
3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine has a molecular weight of 280.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79947900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).