O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate

C22H29N3OS — CID 144541879

IUPACO-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate
SMILESCCN(C)CCc1cc(C)c(OC(=S)N=C(N)c2ccc(C)cc2)cc1C
InChIInChI=1S/C22H29N3OS/c1-6-25(5)12-11-19-13-17(4)20(14-16(19)3)26-22(27)24-21(23)18-9-7-15(2)8-10-18/h7-10,13-14H,6,11-12H2,1-5H3,(H2,23,24,27)
InChIKeyPJHSSVIIPQJONV-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.18
Rot. Bonds6

About O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate

O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate (PubChem CID 144541879) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate.

Molecular Properties

Compound NameO-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate
PubChem CID144541879
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameO-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate
SMILESCCN(C)CCc1cc(C)c(OC(=S)N=C(N)c2ccc(C)cc2)cc1C
InChIInChI=1S/C22H29N3OS/c1-6-25(5)12-11-19-13-17(4)20(14-16(19)3)26-22(27)24-21(23)18-9-7-15(2)8-10-18/h7-10,13-14H,6,11-12H2,1-5H3,(H2,23,24,27)
InChIKeyPJHSSVIIPQJONV-UHFFFAOYSA-N
XLogP4.18
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate?
The IUPAC name of O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate (CID 144541879) is O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate.
What is the SMILES notation for O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate?
The canonical SMILES for O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate is CCN(C)CCc1cc(C)c(OC(=S)N=C(N)c2ccc(C)cc2)cc1C.
What is the InChIKey of O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate?
The InChIKey is PJHSSVIIPQJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-6-25(5)12-11-19-13-17(4)20(14-16(19)3)26-22(27)24-21(23)18-9-7-15(2)8-10-18/h7-10,13-14H,6,11-12H2,1-5H3,(H2,23,24,27).
What are the key properties of O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate?
O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate has a molecular weight of 383.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate is sourced from PubChem (CID 144541879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).