4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine

C13H20N2S — CID 65378804

IUPAC4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine
SMILESCc1ccc(NC2(CN)CCSCC2)cc1
InChIInChI=1S/C13H20N2S/c1-11-2-4-12(5-3-11)15-13(10-14)6-8-16-9-7-13/h2-5,15H,6-10,14H2,1H3
InChIKeyJGGJBGYMQFMRCS-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.63
Rot. Bonds3

About 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine

4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine (PubChem CID 65378804) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine
PubChem CID65378804
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine
SMILESCc1ccc(NC2(CN)CCSCC2)cc1
InChIInChI=1S/C13H20N2S/c1-11-2-4-12(5-3-11)15-13(10-14)6-8-16-9-7-13/h2-5,15H,6-10,14H2,1H3
InChIKeyJGGJBGYMQFMRCS-UHFFFAOYSA-N
XLogP2.63
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine (CID 65378804) is 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine is Cc1ccc(NC2(CN)CCSCC2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine?
The InChIKey is JGGJBGYMQFMRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-11-2-4-12(5-3-11)15-13(10-14)6-8-16-9-7-13/h2-5,15H,6-10,14H2,1H3.
What are the key properties of 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine?
4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine has a molecular weight of 236.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine is sourced from PubChem (CID 65378804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).