1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine

C14H23N3S2 — CID 166669433

IUPAC1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine
SMILESCS/C(=N\C(C)C)SCc1c(C)cccc1N(C)N
InChIInChI=1S/C14H23N3S2/c1-10(2)16-14(18-5)19-9-12-11(3)7-6-8-13(12)17(4)15/h6-8,10H,9,15H2,1-5H3/b16-14+
InChIKeySYMSACXBHYKYQX-JQIJEIRASA-N
MW297.49 g/mol
LogP3.67
Rot. Bonds4

About 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine

1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine (PubChem CID 166669433) has the molecular formula C14H23N3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine.

Molecular Properties

Compound Name1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine
PubChem CID166669433
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC Name1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine
SMILESCS/C(=N\C(C)C)SCc1c(C)cccc1N(C)N
InChIInChI=1S/C14H23N3S2/c1-10(2)16-14(18-5)19-9-12-11(3)7-6-8-13(12)17(4)15/h6-8,10H,9,15H2,1-5H3/b16-14+
InChIKeySYMSACXBHYKYQX-JQIJEIRASA-N
XLogP3.67
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine?
The IUPAC name of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine (CID 166669433) is 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine.
What is the SMILES notation for 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine?
The canonical SMILES for 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine is CS/C(=N\C(C)C)SCc1c(C)cccc1N(C)N.
What is the InChIKey of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine?
The InChIKey is SYMSACXBHYKYQX-JQIJEIRASA-N. The full InChI is InChI=1S/C14H23N3S2/c1-10(2)16-14(18-5)19-9-12-11(3)7-6-8-13(12)17(4)15/h6-8,10H,9,15H2,1-5H3/b16-14+.
What are the key properties of 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine?
1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine has a molecular weight of 297.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[amino(methyl)amino]-6-methylphenyl]methylsulfanyl]-1-methylsulfanyl-N-propan-2-ylmethanimine is sourced from PubChem (CID 166669433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).