[2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate

C18H29N5O2S — CID 166669343

IUPAC[2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate
SMILESCCC(=NN=C(C)C(C)=NOCSC)OCc1c(C)cccc1N(C)N
InChIInChI=1S/C18H29N5O2S/c1-7-18(21-20-14(3)15(4)22-25-12-26-6)24-11-16-13(2)9-8-10-17(16)23(5)19/h8-10H,7,11-12,19H2,1-6H3
InChIKeyQJUXTQHGDAUZRA-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.72
Rot. Bonds9

About [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate

[2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate (PubChem CID 166669343) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate.

Molecular Properties

Compound Name[2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate
PubChem CID166669343
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name[2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate
SMILESCCC(=NN=C(C)C(C)=NOCSC)OCc1c(C)cccc1N(C)N
InChIInChI=1S/C18H29N5O2S/c1-7-18(21-20-14(3)15(4)22-25-12-26-6)24-11-16-13(2)9-8-10-17(16)23(5)19/h8-10H,7,11-12,19H2,1-6H3
InChIKeyQJUXTQHGDAUZRA-UHFFFAOYSA-N
XLogP3.72
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate?
The IUPAC name of [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate (CID 166669343) is [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate.
What is the SMILES notation for [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate?
The canonical SMILES for [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate is CCC(=NN=C(C)C(C)=NOCSC)OCc1c(C)cccc1N(C)N.
What is the InChIKey of [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate?
The InChIKey is QJUXTQHGDAUZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-7-18(21-20-14(3)15(4)22-25-12-26-6)24-11-16-13(2)9-8-10-17(16)23(5)19/h8-10H,7,11-12,19H2,1-6H3.
What are the key properties of [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate?
[2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate has a molecular weight of 379.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino(methyl)amino]-6-methylphenyl]methyl N-[3-(methylsulfanylmethoxyimino)butan-2-ylidene]propanehydrazonate is sourced from PubChem (CID 166669343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).