1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea

C17H20N4O2S — CID 71552853

IUPAC1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\c1ccc(OC)c(OC)c1)c1cccc(C)n1
InChIInChI=1S/C17H20N4O2S/c1-11-6-5-7-13(19-11)16(20-21-17(24)18-2)12-8-9-14(22-3)15(10-12)23-4/h5-10H,1-4H3,(H2,18,21,24)/b20-16+
InChIKeyRYNRGNFTUYUNRA-CAPFRKAQSA-N
MW344.44 g/mol
LogP2.25
Rot. Bonds5

About 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea

1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea (PubChem CID 71552853) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea
PubChem CID71552853
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\c1ccc(OC)c(OC)c1)c1cccc(C)n1
InChIInChI=1S/C17H20N4O2S/c1-11-6-5-7-13(19-11)16(20-21-17(24)18-2)12-8-9-14(22-3)15(10-12)23-4/h5-10H,1-4H3,(H2,18,21,24)/b20-16+
InChIKeyRYNRGNFTUYUNRA-CAPFRKAQSA-N
XLogP2.25
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.25
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'}

Analyze 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea 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

1-methyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea
CID 71552673
(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methanone
CID 12623269
2-[2-methoxy-4-[(Z)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenoxy]acetate
CID 9071429
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
CID 54757236
(4-methoxy-2,5-dimethylphenyl)-(6-methyl-2-pyridinyl)methanone
CID 113370085
N-(dipyridin-2-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 162738459
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
CID 5024066
[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 915555

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea (CID 71552853) is 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea is CNC(=S)N/N=C(\c1ccc(OC)c(OC)c1)c1cccc(C)n1.
What is the InChIKey of 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea?
The InChIKey is RYNRGNFTUYUNRA-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-11-6-5-7-13(19-11)16(20-21-17(24)18-2)12-8-9-14(22-3)15(10-12)23-4/h5-10H,1-4H3,(H2,18,21,24)/b20-16+.
What are the key properties of 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea?
1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea has a molecular weight of 344.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methylidene]amino]-3-methylthiourea is sourced from PubChem (CID 71552853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).