4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine

C13H20N2S — CID 43676939

IUPAC4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NC1CCSC1
InChIInChI=1S/C13H20N2S/c1-10-8-12(15(2)3)4-5-13(10)14-11-6-7-16-9-11/h4-5,8,11,14H,6-7,9H2,1-3H3
InChIKeyZWODJAGPUVBEKZ-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.98
Rot. Bonds3

About 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine

4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine (PubChem CID 43676939) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine
PubChem CID43676939
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NC1CCSC1
InChIInChI=1S/C13H20N2S/c1-10-8-12(15(2)3)4-5-13(10)14-11-6-7-16-9-11/h4-5,8,11,14H,6-7,9H2,1-3H3
InChIKeyZWODJAGPUVBEKZ-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine (CID 43676939) is 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine is Cc1cc(N(C)C)ccc1NC1CCSC1.
What is the InChIKey of 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine?
The InChIKey is ZWODJAGPUVBEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10-8-12(15(2)3)4-5-13(10)14-11-6-7-16-9-11/h4-5,8,11,14H,6-7,9H2,1-3H3.
What are the key properties of 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine?
4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine has a molecular weight of 236.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,2-trimethyl-1-N-(thiolan-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 43676939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).