1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea

C16H17N3O2S — CID 5421832

IUPAC1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H17N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,18,19,22)/b17-11-
InChIKeyZPGKVDVCGXSDFV-BOPFTXTBSA-N
MW315.40 g/mol
LogP3.02
Rot. Bonds5

About 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 5421832) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID5421832
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H17N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,18,19,22)/b17-11-
InChIKeyZPGKVDVCGXSDFV-BOPFTXTBSA-N
XLogP3.02
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
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 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea 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

4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
Hydrazinecarbothioamide, 2-((4-(diethylamino)phenyl)methylene)-N-((4-methoxyphenyl)methyl)-
CID 6889204
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
4-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6886854
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 9689922
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 728866
2-{4-[2-(aminocarbothioyl)carbohydrazonoyl]-2-methoxyphenoxy}-N-(4-methylphenyl)acetamide
CID 6874331
(2E)-2-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6878981
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
1-[[(E)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135455143
4-ethoxybenzaldehyde N-phenylsemicarbazone
CID 9556778
4-(3,4-dimethoxyphenyl)-1-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 2134297

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea (CID 5421832) is 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea is COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1OC.
What is the InChIKey of 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is ZPGKVDVCGXSDFV-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,18,19,22)/b17-11-.
What are the key properties of 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 315.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 5421832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).