1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea

C16H18N4O2S — CID 6035476

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C(/C)c2cccnc2)cc1OC
InChIInChI=1S/C16H18N4O2S/c1-11(12-5-4-8-17-10-12)19-20-16(23)18-13-6-7-14(21-2)15(9-13)22-3/h4-10H,1-3H3,(H2,18,20,23)/b19-11-
InChIKeyJAMGJOWENFIBGI-ODLFYWEKSA-N
MW330.41 g/mol
LogP2.81
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea (PubChem CID 6035476) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
PubChem CID6035476
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C(/C)c2cccnc2)cc1OC
InChIInChI=1S/C16H18N4O2S/c1-11(12-5-4-8-17-10-12)19-20-16(23)18-13-6-7-14(21-2)15(9-13)22-3/h4-10H,1-3H3,(H2,18,20,23)/b19-11-
InChIKeyJAMGJOWENFIBGI-ODLFYWEKSA-N
XLogP2.81
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7965693
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9216367
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
CID 9216221
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358
1-(2-methylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7933503
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 9176321
[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222
1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 18283865
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 18275337

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea (CID 6035476) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea is COc1ccc(NC(=S)N/N=C(/C)c2cccnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
The InChIKey is JAMGJOWENFIBGI-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11(12-5-4-8-17-10-12)19-20-16(23)18-13-6-7-14(21-2)15(9-13)22-3/h4-10H,1-3H3,(H2,18,20,23)/b19-11-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea has a molecular weight of 330.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea is sourced from PubChem (CID 6035476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).