1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C18H22N4O3S — CID 44531835

IUPAC1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NN=C(C)c2ccccn2)cc(OC)c1OC
InChIInChI=1S/C18H22N4O3S/c1-12(14-7-5-6-8-19-14)21-22-18(26)20-11-13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10H,11H2,1-4H3,(H2,20,22,26)
InChIKeyXRBLSEWPVLGFNS-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.50
Rot. Bonds7

About 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 44531835) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID44531835
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NN=C(C)c2ccccn2)cc(OC)c1OC
InChIInChI=1S/C18H22N4O3S/c1-12(14-7-5-6-8-19-14)21-22-18(26)20-11-13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10H,11H2,1-4H3,(H2,20,22,26)
InChIKeyXRBLSEWPVLGFNS-UHFFFAOYSA-N
XLogP2.50
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea 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-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 2208380
N-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide
CID 4983788
N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 9676245
Pyridin-4-ylmethyl-(3,4,5-trimethoxy-benzyl)-amine hydrochloride
CID 24746782
(2E)-N-(4-ethoxybenzyl)-2-(pyridin-4-ylmethylidene)hydrazinecarbothioamide
CID 6885198
Pyridine, 3-[[[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazino]carbonothioyl]amino]-
CID 9562864
Pyridine, 3,4-dimethyl-2-((3,4,5-trimethoxyphenyl)methyl)-
CID 3044482
1-(3,4-Dimethoxy-benzyl)-3-(3-methoxy-propyl)-1-pyridin-3-ylmethyl-thiourea
CID 3169052
4-{[(E)-(1-Methyl-1H-pyrrol-2-YL)methylidene]amino}-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6859898
(2E)-N-[4-(propan-2-yloxy)benzyl]-2-(pyridin-3-ylmethylidene)hydrazinecarbothioamide
CID 6883061
(2E)-N-(4-ethoxybenzyl)-2-(pyridin-3-ylmethylidene)hydrazinecarbothioamide
CID 6884165
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 10063428

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 44531835) is 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NN=C(C)c2ccccn2)cc(OC)c1OC.
What is the InChIKey of 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is XRBLSEWPVLGFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12(14-7-5-6-8-19-14)21-22-18(26)20-11-13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10H,11H2,1-4H3,(H2,20,22,26).
What are the key properties of 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 374.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 44531835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).