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

C14H22N2OS — CID 54981806

IUPAC4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NC1CCS(=O)CC1
InChIInChI=1S/C14H22N2OS/c1-11-10-13(16(2)3)4-5-14(11)15-12-6-8-18(17)9-7-12/h4-5,10,12,15H,6-9H2,1-3H3
InChIKeyCVZGDYQYNRQXIF-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.38
Rot. Bonds3

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

4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine (PubChem CID 54981806) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine
PubChem CID54981806
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NC1CCS(=O)CC1
InChIInChI=1S/C14H22N2OS/c1-11-10-13(16(2)3)4-5-14(11)15-12-6-8-18(17)9-7-12/h4-5,10,12,15H,6-9H2,1-3H3
InChIKeyCVZGDYQYNRQXIF-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.38
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-(1-oxothian-4-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine (CID 54981806) is 4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine is Cc1cc(N(C)C)ccc1NC1CCS(=O)CC1.
What is the InChIKey of 4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine?
The InChIKey is CVZGDYQYNRQXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-11-10-13(16(2)3)4-5-14(11)15-12-6-8-18(17)9-7-12/h4-5,10,12,15H,6-9H2,1-3H3.
What are the key properties of 4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine?
4-N,4-N,2-trimethyl-1-N-(1-oxothian-4-yl)benzene-1,4-diamine has a molecular weight of 266.41 g/mol, XLogP of 2.38, 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-(1-oxothian-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 54981806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).