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

C19H25N5OS — CID 144541871

IUPACO-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate
SMILESCCN(C)CCc1cc(C)c(OC(=S)N=C(N)c2cnccn2)cc1C
InChIInChI=1S/C19H25N5OS/c1-5-24(4)9-6-15-10-14(3)17(11-13(15)2)25-19(26)23-18(20)16-12-21-7-8-22-16/h7-8,10-12H,5-6,9H2,1-4H3,(H2,20,23,26)
InChIKeyMYQDSRRCHYFZHT-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.66
Rot. Bonds6

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

O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate (PubChem CID 144541871) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate.

Molecular Properties

Compound NameO-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate
PubChem CID144541871
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC NameO-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate
SMILESCCN(C)CCc1cc(C)c(OC(=S)N=C(N)c2cnccn2)cc1C
InChIInChI=1S/C19H25N5OS/c1-5-24(4)9-6-15-10-14(3)17(11-13(15)2)25-19(26)23-18(20)16-12-21-7-8-22-16/h7-8,10-12H,5-6,9H2,1-4H3,(H2,20,23,26)
InChIKeyMYQDSRRCHYFZHT-UHFFFAOYSA-N
XLogP2.66
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(pyrazin-2-yl)methylidene]carbamothioate?
The IUPAC name of O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate (CID 144541871) is O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate.
What is the SMILES notation for O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate?
The canonical SMILES for O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate is CCN(C)CCc1cc(C)c(OC(=S)N=C(N)c2cnccn2)cc1C.
What is the InChIKey of O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate?
The InChIKey is MYQDSRRCHYFZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-5-24(4)9-6-15-10-14(3)17(11-13(15)2)25-19(26)23-18(20)16-12-21-7-8-22-16/h7-8,10-12H,5-6,9H2,1-4H3,(H2,20,23,26).
What are the key properties of O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate?
O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate has a molecular weight of 371.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino(pyrazin-2-yl)methylidene]carbamothioate is sourced from PubChem (CID 144541871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).