[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine

C15H31N3S — CID 79948632

IUPAC[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine
SMILESCCCN1CCN(C2(CN)CSCCC2(C)C)CC1
InChIInChI=1S/C15H31N3S/c1-4-6-17-7-9-18(10-8-17)15(12-16)13-19-11-5-14(15,2)3/h4-13,16H2,1-3H3
InChIKeyLGQAIEIQRPRNSD-UHFFFAOYSA-N
MW285.50 g/mol
LogP1.87
Rot. Bonds4

About [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine

[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine (PubChem CID 79948632) has the molecular formula C15H31N3S and a molecular weight of 285.50 g/mol. Its IUPAC name is [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine
PubChem CID79948632
Molecular FormulaC15H31N3S
Molecular Weight285.50 g/mol
Exact Mass285.22
IUPAC Name[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine
SMILESCCCN1CCN(C2(CN)CSCCC2(C)C)CC1
InChIInChI=1S/C15H31N3S/c1-4-6-17-7-9-18(10-8-17)15(12-16)13-19-11-5-14(15,2)3/h4-13,16H2,1-3H3
InChIKeyLGQAIEIQRPRNSD-UHFFFAOYSA-N
XLogP1.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(aminomethyl)-4,4-dimethylthian-3-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 79952654
(4,4-dimethyl-3-morpholin-4-ylthian-3-yl)methanamine
CID 79948892
[3-(4-ethylpiperazin-1-yl)thiolan-3-yl]methanamine
CID 24697068
(2,2-dimethyl-1-thiomorpholin-4-ylcyclohexyl)methanamine
CID 79834604
[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine
CID 102725709
[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
CID 79948822
[3-(4-propylpiperazin-1-yl)oxolan-3-yl]methanamine
CID 63335770
[1-(azepan-1-yl)-2,2-dimethylcyclopentyl]methanamine
CID 79856298
[3-(2-methylpropyl)-1-(4-propylpiperazin-1-yl)cyclohexyl]methanamine
CID 107428904
[4-(4-tert-butylpiperazin-1-yl)-1-propylpiperidin-4-yl]methanamine
CID 61430079
3-(aminomethyl)-N,4,4-trimethyl-N-pentan-2-ylthian-3-amine
CID 79948724
[4-propan-2-yl-1-(4-propylpiperazin-1-yl)cycloheptyl]methanamine
CID 65091150

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine?
The IUPAC name of [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine (CID 79948632) is [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine.
What is the SMILES notation for [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine?
The canonical SMILES for [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine is CCCN1CCN(C2(CN)CSCCC2(C)C)CC1.
What is the InChIKey of [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine?
The InChIKey is LGQAIEIQRPRNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3S/c1-4-6-17-7-9-18(10-8-17)15(12-16)13-19-11-5-14(15,2)3/h4-13,16H2,1-3H3.
What are the key properties of [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine?
[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine has a molecular weight of 285.50 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine is sourced from PubChem (CID 79948632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).