N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine

C13H19N3OS — CID 167168460

IUPACN-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine
SMILES[H]/N=C/c1cc(C)cc(SN(CC)C2COC2)c1N
InChIInChI=1S/C13H19N3OS/c1-3-16(11-7-17-8-11)18-12-5-9(2)4-10(6-14)13(12)15/h4-6,11,14H,3,7-8,15H2,1-2H3/b14-6+
InChIKeyVUTJUYUTQDVLML-MKMNVTDBSA-N
MW265.38 g/mol
LogP2.30
Rot. Bonds5

About N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine

N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine (PubChem CID 167168460) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine.

Molecular Properties

Compound NameN-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine
PubChem CID167168460
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine
SMILES[H]/N=C/c1cc(C)cc(SN(CC)C2COC2)c1N
InChIInChI=1S/C13H19N3OS/c1-3-16(11-7-17-8-11)18-12-5-9(2)4-10(6-14)13(12)15/h4-6,11,14H,3,7-8,15H2,1-2H3/b14-6+
InChIKeyVUTJUYUTQDVLML-MKMNVTDBSA-N
XLogP2.30
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine?
The IUPAC name of N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine (CID 167168460) is N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine.
What is the SMILES notation for N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine?
The canonical SMILES for N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine is [H]/N=C/c1cc(C)cc(SN(CC)C2COC2)c1N.
What is the InChIKey of N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine?
The InChIKey is VUTJUYUTQDVLML-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-16(11-7-17-8-11)18-12-5-9(2)4-10(6-14)13(12)15/h4-6,11,14H,3,7-8,15H2,1-2H3/b14-6+.
What are the key properties of N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine?
N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine has a molecular weight of 265.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine is sourced from PubChem (CID 167168460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).