1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea

C20H18N4OS — CID 71717318

IUPAC1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea
SMILESCOc1ccc(/C(=N\NC(=S)Nc2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C20H18N4OS/c1-25-17-12-10-15(11-13-17)19(18-9-5-6-14-21-18)23-24-20(26)22-16-7-3-2-4-8-16/h2-14H,1H3,(H2,22,24,26)/b23-19+
InChIKeyOONUEPFIHHWJQU-FCDQGJHFSA-N
MW362.46 g/mol
LogP3.83
Rot. Bonds5

About 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea

1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea (PubChem CID 71717318) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea
PubChem CID71717318
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea
SMILESCOc1ccc(/C(=N\NC(=S)Nc2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C20H18N4OS/c1-25-17-12-10-15(11-13-17)19(18-9-5-6-14-21-18)23-24-20(26)22-16-7-3-2-4-8-16/h2-14H,1H3,(H2,22,24,26)/b23-19+
InChIKeyOONUEPFIHHWJQU-FCDQGJHFSA-N
XLogP3.83
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.83
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'}

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Related Compounds

1-(4-methoxyphenyl)-3-[(E)-2-pyridylmethyleneamino]thiourea
CID 9554754
1-(4-methoxyphenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
CID 6180769
3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5351082
1-(2-Methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 5494335
(2E)-N-(4-ethoxybenzyl)-2-(pyridin-4-ylmethylidene)hydrazinecarbothioamide
CID 6885198
1-[(E)-(2-methoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
CID 9560801
4-(2-methoxy-5-methylphenyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 970083
CID 3005719
CID 3005719
N'-(3-methoxyphenyl)-N-(4-methylbenzyl)-N-(pyridin-2-ylmethyl)thiourea
CID 3412902
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-methylphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4080888
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4153844
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)thiourea
CID 4276108

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea (CID 71717318) is 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea is COc1ccc(/C(=N\NC(=S)Nc2ccccc2)c2ccccn2)cc1.
What is the InChIKey of 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea?
The InChIKey is OONUEPFIHHWJQU-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-25-17-12-10-15(11-13-17)19(18-9-5-6-14-21-18)23-24-20(26)22-16-7-3-2-4-8-16/h2-14H,1H3,(H2,22,24,26)/b23-19+.
What are the key properties of 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea?
1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea has a molecular weight of 362.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(4-methoxyphenyl)-pyridin-2-ylmethylidene]amino]-3-phenylthiourea is sourced from PubChem (CID 71717318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).