N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine

C12H25N3S — CID 63899141

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine
SMILESCN1CCN(C)C(CNC2CCCSC2)C1
InChIInChI=1S/C12H25N3S/c1-14-5-6-15(2)12(9-14)8-13-11-4-3-7-16-10-11/h11-13H,3-10H2,1-2H3
InChIKeyFLFAIAMOUZTQHA-UHFFFAOYSA-N
MW243.42 g/mol
LogP0.72
Rot. Bonds3

About N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine

N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine (PubChem CID 63899141) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine
PubChem CID63899141
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine
SMILESCN1CCN(C)C(CNC2CCCSC2)C1
InChIInChI=1S/C12H25N3S/c1-14-5-6-15(2)12(9-14)8-13-11-4-3-7-16-10-11/h11-13H,3-10H2,1-2H3
InChIKeyFLFAIAMOUZTQHA-UHFFFAOYSA-N
XLogP0.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43216125
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CID 66419968
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CID 103783186
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CID 115101251
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CID 115101272
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CID 115101286
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CID 115101300
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CID 164646625
CID 164646625

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine (CID 63899141) is N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine is CN1CCN(C)C(CNC2CCCSC2)C1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine?
The InChIKey is FLFAIAMOUZTQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-14-5-6-15(2)12(9-14)8-13-11-4-3-7-16-10-11/h11-13H,3-10H2,1-2H3.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine?
N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine has a molecular weight of 243.42 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-3-amine is sourced from PubChem (CID 63899141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).