3-[ethyl(propyl)amino]sulfanyl-N-methylaniline

C12H20N2S — CID 177198339

IUPAC3-[ethyl(propyl)amino]sulfanyl-N-methylaniline
SMILESCCCN(CC)Sc1cccc(NC)c1
InChIInChI=1S/C12H20N2S/c1-4-9-14(5-2)15-12-8-6-7-11(10-12)13-3/h6-8,10,13H,4-5,9H2,1-3H3
InChIKeyCGXGMHQHWMFPFD-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.47
Rot. Bonds6

About 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline

3-[ethyl(propyl)amino]sulfanyl-N-methylaniline (PubChem CID 177198339) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline.

Molecular Properties

Compound Name3-[ethyl(propyl)amino]sulfanyl-N-methylaniline
PubChem CID177198339
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-[ethyl(propyl)amino]sulfanyl-N-methylaniline
SMILESCCCN(CC)Sc1cccc(NC)c1
InChIInChI=1S/C12H20N2S/c1-4-9-14(5-2)15-12-8-6-7-11(10-12)13-3/h6-8,10,13H,4-5,9H2,1-3H3
InChIKeyCGXGMHQHWMFPFD-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl(propyl)amino]sulfanylaniline
CID 166899849
2,2-dimethyl-N-[3-(methylamino)phenyl]sulfanyl-N-(2-methylpropyl)butane-1,4-diamine
CID 89234921
N-methyl-3-(3-methylphenyl)sulfanylaniline
CID 117033152
3-(3-chlorophenyl)sulfanyl-N-methylaniline
CID 117033156
3-iodo-N-methylaniline
CID 11075306
N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
CID 143873658
1-[ethyl-[2-(sulfinatoamino)ethyl]amino]-3-(methylamino)benzene
CID 57192712
N-methyl-3-thiophen-2-ylsulfanylaniline
CID 117033150
3-(4-bromoanilino)sulfanyl-N-methylaniline
CID 156859787
1-N-methyl-3-N-pentylbenzene-1,3-diamine
CID 117027123
N-methyl-3-[1-(methylamino)propyl]aniline
CID 116951935
N-butyl-N-phenylsulfanylbutan-1-amine
CID 91484736

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline?
The IUPAC name of 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline (CID 177198339) is 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline.
What is the SMILES notation for 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline?
The canonical SMILES for 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline is CCCN(CC)Sc1cccc(NC)c1.
What is the InChIKey of 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline?
The InChIKey is CGXGMHQHWMFPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-4-9-14(5-2)15-12-8-6-7-11(10-12)13-3/h6-8,10,13H,4-5,9H2,1-3H3.
What are the key properties of 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline?
3-[ethyl(propyl)amino]sulfanyl-N-methylaniline has a molecular weight of 224.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(propyl)amino]sulfanyl-N-methylaniline is sourced from PubChem (CID 177198339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).