4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine

C17H35N3S — CID 79952644

IUPAC4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine
SMILESCC(C)C(CNC1CSCCC1(C)C)N1CCN(C)CC1
InChIInChI=1S/C17H35N3S/c1-14(2)15(20-9-7-19(5)8-10-20)12-18-16-13-21-11-6-17(16,3)4/h14-16,18H,6-13H2,1-5H3
InChIKeyNQYBEADCCLSQSM-UHFFFAOYSA-N
MW313.56 g/mol
LogP2.38
Rot. Bonds5

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

4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine (PubChem CID 79952644) has the molecular formula C17H35N3S and a molecular weight of 313.56 g/mol. Its IUPAC name is 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine
PubChem CID79952644
Molecular FormulaC17H35N3S
Molecular Weight313.56 g/mol
Exact Mass313.26
IUPAC Name4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine
SMILESCC(C)C(CNC1CSCCC1(C)C)N1CCN(C)CC1
InChIInChI=1S/C17H35N3S/c1-14(2)15(20-9-7-19(5)8-10-20)12-18-16-13-21-11-6-17(16,3)4/h14-16,18H,6-13H2,1-5H3
InChIKeyNQYBEADCCLSQSM-UHFFFAOYSA-N
XLogP2.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.56
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine (CID 79952644) is 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine is CC(C)C(CNC1CSCCC1(C)C)N1CCN(C)CC1.
What is the InChIKey of 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine?
The InChIKey is NQYBEADCCLSQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3S/c1-14(2)15(20-9-7-19(5)8-10-20)12-18-16-13-21-11-6-17(16,3)4/h14-16,18H,6-13H2,1-5H3.
What are the key properties of 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine?
4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine has a molecular weight of 313.56 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thian-3-amine is sourced from PubChem (CID 79952644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).