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

C12H25N3S — CID 63897425

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine
SMILESCN1CCN(C)C(CNC2CCSCC2)C1
InChIInChI=1S/C12H25N3S/c1-14-5-6-15(2)12(10-14)9-13-11-3-7-16-8-4-11/h11-13H,3-10H2,1-2H3
InChIKeyAPNIGMPMZWZBKC-UHFFFAOYSA-N
MW243.42 g/mol
LogP0.72
Rot. Bonds3

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

N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine (PubChem CID 63897425) 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-4-amine.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine
PubChem CID63897425
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine
SMILESCN1CCN(C)C(CNC2CCSCC2)C1
InChIInChI=1S/C12H25N3S/c1-14-5-6-15(2)12(10-14)9-13-11-3-7-16-8-4-11/h11-13H,3-10H2,1-2H3
InChIKeyAPNIGMPMZWZBKC-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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Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine (CID 63897425) is N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine is CN1CCN(C)C(CNC2CCSCC2)C1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine?
The InChIKey is APNIGMPMZWZBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-14-5-6-15(2)12(10-14)9-13-11-3-7-16-8-4-11/h11-13H,3-10H2,1-2H3.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-amine?
N-[(1,4-dimethylpiperazin-2-yl)methyl]thian-4-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-4-amine is sourced from PubChem (CID 63897425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).