N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine

C14H29N3O2S — CID 43511691

IUPACN-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine
SMILESCN1CCN(C(C)(C)CNC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C14H29N3O2S/c1-14(2,17-8-6-16(3)7-9-17)12-15-13-4-10-20(18,19)11-5-13/h13,15H,4-12H2,1-3H3
InChIKeyLDHSQFMDHACGSF-UHFFFAOYSA-N
MW303.47 g/mol
LogP0.18
Rot. Bonds4

About N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine

N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine (PubChem CID 43511691) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine
PubChem CID43511691
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC NameN-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine
SMILESCN1CCN(C(C)(C)CNC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C14H29N3O2S/c1-14(2,17-8-6-16(3)7-9-17)12-15-13-4-10-20(18,19)11-5-13/h13,15H,4-12H2,1-3H3
InChIKeyLDHSQFMDHACGSF-UHFFFAOYSA-N
XLogP0.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine (CID 43511691) is N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine is CN1CCN(C(C)(C)CNC2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine?
The InChIKey is LDHSQFMDHACGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-14(2,17-8-6-16(3)7-9-17)12-15-13-4-10-20(18,19)11-5-13/h13,15H,4-12H2,1-3H3.
What are the key properties of N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine?
N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine has a molecular weight of 303.47 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).