(2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine

C12H20N2S — CID 22689710

IUPAC(2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine
SMILESCSCC[C@H](N)CN(C)c1ccccc1
InChIInChI=1S/C12H20N2S/c1-14(10-11(13)8-9-15-2)12-6-4-3-5-7-12/h3-7,11H,8-10,13H2,1-2H3/t11-/m0/s1
InChIKeyKQCWHJWECHWQTF-NSHDSACASA-N
MW224.37 g/mol
LogP2.20
Rot. Bonds6

About (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine

(2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine (PubChem CID 22689710) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine
PubChem CID22689710
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name(2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine
SMILESCSCC[C@H](N)CN(C)c1ccccc1
InChIInChI=1S/C12H20N2S/c1-14(10-11(13)8-9-15-2)12-6-4-3-5-7-12/h3-7,11H,8-10,13H2,1-2H3/t11-/m0/s1
InChIKeyKQCWHJWECHWQTF-NSHDSACASA-N
XLogP2.20
TPSA29.26 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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-N-methyl-1-N-phenylpropane-1,2-diamine
CID 22689433
(2R)-2-amino-N-[2-(N-methylanilino)ethyl]-4-methylsulfanylbutanamide
CID 104908153
(2R)-2-amino-N-[3-(N-methylanilino)propyl]-4-methylsulfanylbutanamide
CID 104906752
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
2-methyl-3-(N-methylanilino)propanimidamide
CID 43175003
N-methyl-N,2-diphenylbutane-1,4-diamine
CID 112516401
1-(2-fluorophenyl)-N',2-dimethyl-N'-phenylpropane-1,3-diamine
CID 115996681
1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine
CID 114237563
2-(N-methylanilino)ethyl-triphenylphosphanium
CID 71322750
1-N-methyl-1-N-(3-methylphenyl)heptane-1,2-diamine
CID 70562883
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
3-methyl-1-methylsulfanylbutane;2-methylpropylbenzene
CID 159689951

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine (CID 22689710) is (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine is CSCC[C@H](N)CN(C)c1ccccc1.
What is the InChIKey of (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine?
The InChIKey is KQCWHJWECHWQTF-NSHDSACASA-N. The full InChI is InChI=1S/C12H20N2S/c1-14(10-11(13)8-9-15-2)12-6-4-3-5-7-12/h3-7,11H,8-10,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine?
(2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine has a molecular weight of 224.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-methyl-4-methylsulfanyl-1-N-phenylbutane-1,2-diamine is sourced from PubChem (CID 22689710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).