(2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine

C11H17N3S — CID 143805728

IUPAC(2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine
SMILES[H]/N=C/c1ccc(SC)cc1NC[C@H](C)N
InChIInChI=1S/C11H17N3S/c1-8(13)7-14-11-5-10(15-2)4-3-9(11)6-12/h3-6,8,12,14H,7,13H2,1-2H3/b12-6+/t8-/m0/s1
InChIKeyYXTRDQPFRJUFPZ-UGZWPXFQSA-N
MW223.34 g/mol
LogP2.17
Rot. Bonds5

About (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine

(2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine (PubChem CID 143805728) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine
PubChem CID143805728
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name(2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine
SMILES[H]/N=C/c1ccc(SC)cc1NC[C@H](C)N
InChIInChI=1S/C11H17N3S/c1-8(13)7-14-11-5-10(15-2)4-3-9(11)6-12/h3-6,8,12,14H,7,13H2,1-2H3/b12-6+/t8-/m0/s1
InChIKeyYXTRDQPFRJUFPZ-UGZWPXFQSA-N
XLogP2.17
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine
CID 143805730
[2,5-bis(methylsulfanyl)phenyl]hydrazine
CID 130894221
1-N-(6-methylsulfanylpyrimidin-4-yl)propane-1,2-diamine
CID 106973229
5-ethyl-2-methanimidoyl-N-methylaniline
CID 143482570
1-N-(5-fluoro-2-methoxyphenyl)propane-1,2-diamine
CID 115196243
1-N-(2,4,5-trimethoxyphenyl)propane-1,2-diamine
CID 115196333
1-N-(4-tert-butyl-2-methylphenyl)propane-1,2-diamine
CID 115196315
1-N-(5-tert-butyl-2-methoxyphenyl)propane-1,2-diamine
CID 115196249
(E)-3-(2-methyl-4-methylsulfanylphenyl)prop-2-en-1-amine
CID 117284218
1-N-(2,3,4-trimethylphenyl)propane-1,2-diamine
CID 115196344
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
4-methanimidoyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 155713764

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine (CID 143805728) is (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine is [H]/N=C/c1ccc(SC)cc1NC[C@H](C)N.
What is the InChIKey of (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine?
The InChIKey is YXTRDQPFRJUFPZ-UGZWPXFQSA-N. The full InChI is InChI=1S/C11H17N3S/c1-8(13)7-14-11-5-10(15-2)4-3-9(11)6-12/h3-6,8,12,14H,7,13H2,1-2H3/b12-6+/t8-/m0/s1.
What are the key properties of (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine?
(2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine has a molecular weight of 223.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(2-methanimidoyl-5-methylsulfanylphenyl)propane-1,2-diamine is sourced from PubChem (CID 143805728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).