(4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate

C17H19N3S2 — CID 139087935

IUPAC(4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate
SMILESC/C(=N/NC(=S)SCc1ccc(C)cc1)c1ccc(C)cn1
InChIInChI=1S/C17H19N3S2/c1-12-4-7-15(8-5-12)11-22-17(21)20-19-14(3)16-9-6-13(2)10-18-16/h4-10H,11H2,1-3H3,(H,20,21)/b19-14-
InChIKeyDMLDHZAGSRRFEI-RGEXLXHISA-N
MW329.49 g/mol
LogP4.23
Rot. Bonds4

About (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate

(4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate (PubChem CID 139087935) has the molecular formula C17H19N3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate
PubChem CID139087935
Molecular FormulaC17H19N3S2
Molecular Weight329.49 g/mol
Exact Mass329.10
IUPAC Name(4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate
SMILESC/C(=N/NC(=S)SCc1ccc(C)cc1)c1ccc(C)cn1
InChIInChI=1S/C17H19N3S2/c1-12-4-7-15(8-5-12)11-22-17(21)20-19-14(3)16-9-6-13(2)10-18-16/h4-10H,11H2,1-3H3,(H,20,21)/b19-14-
InChIKeyDMLDHZAGSRRFEI-RGEXLXHISA-N
XLogP4.23
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);copper
CID 50911424
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc
CID 50919422
N-methyl-1-(5-methyl-2-pyridinyl)ethanimine
CID 123351090
[(E)-1-(5-ethoxy-2-pyridinyl)ethylideneamino]thiourea
CID 46244949
(E)-1-(5-methyl-2-pyridinyl)-N-[3-[(E)-1-(5-methyl-2-pyridinyl)ethylideneamino]oxypropoxy]ethanimine
CID 25265131
(4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate
CID 88832078
1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100586720
methyl N-[(E)-1-pyrazin-2-ylethylideneamino]carbamodithioate
CID 13157216
quinolin-2-ylmethyl N-[(E)-1-(3-methylphenyl)ethylideneamino]carbamodithioate
CID 139072296
dichlororhodium;methyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate;hydroxide
CID 50911516
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
ethyl 5-(dimethylcarbamothioylsulfanylmethyl)pyridine-2-carboxylate
CID 165343866

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate?
The IUPAC name of (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate (CID 139087935) is (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate.
What is the SMILES notation for (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate?
The canonical SMILES for (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate is C/C(=N/NC(=S)SCc1ccc(C)cc1)c1ccc(C)cn1.
What is the InChIKey of (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate?
The InChIKey is DMLDHZAGSRRFEI-RGEXLXHISA-N. The full InChI is InChI=1S/C17H19N3S2/c1-12-4-7-15(8-5-12)11-22-17(21)20-19-14(3)16-9-6-13(2)10-18-16/h4-10H,11H2,1-3H3,(H,20,21)/b19-14-.
What are the key properties of (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate?
(4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate has a molecular weight of 329.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate is sourced from PubChem (CID 139087935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).