4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine

C15H24N2S — CID 62873258

IUPAC4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine
SMILESCCN(CC)c1ccc(NC2CCCSC2)cc1
InChIInChI=1S/C15H24N2S/c1-3-17(4-2)15-9-7-13(8-10-15)16-14-6-5-11-18-12-14/h7-10,14,16H,3-6,11-12H2,1-2H3
InChIKeyCYDXKNBSFMQBMD-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.84
Rot. Bonds5

About 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine

4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine (PubChem CID 62873258) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine
PubChem CID62873258
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine
SMILESCCN(CC)c1ccc(NC2CCCSC2)cc1
InChIInChI=1S/C15H24N2S/c1-3-17(4-2)15-9-7-13(8-10-15)16-14-6-5-11-18-12-14/h7-10,14,16H,3-6,11-12H2,1-2H3
InChIKeyCYDXKNBSFMQBMD-UHFFFAOYSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.84
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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Related Compounds

N,N-diethyl-4-[[(3S)-thian-3-yl]amino]benzamide
CID 99836848
4-(thian-3-ylamino)phenol
CID 62873090
(3S)-N-(4-methoxyphenyl)thian-3-amine
CID 94885728
(3R)-N-(3,4-dimethylphenyl)thian-3-amine
CID 94885650
1-N-(4-aminocyclohexyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 79725282
N-methyl-2-[4-(thian-3-ylamino)phenyl]acetamide
CID 62873267
N-(2,3-dihydro-1H-inden-5-yl)thian-3-amine
CID 62871773
2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
CID 62871583
N-(3-ethylsulfanylphenyl)thian-3-amine
CID 115885089
(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine
CID 97358764
2-fluoro-5-(thian-3-ylamino)benzonitrile
CID 62872546
6-methoxy-N-(thian-3-yl)pyridin-3-amine
CID 62873047

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine (CID 62873258) is 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine is CCN(CC)c1ccc(NC2CCCSC2)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine?
The InChIKey is CYDXKNBSFMQBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-3-17(4-2)15-9-7-13(8-10-15)16-14-6-5-11-18-12-14/h7-10,14,16H,3-6,11-12H2,1-2H3.
What are the key properties of 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine?
4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine has a molecular weight of 264.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 62873258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).