1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

C16H18N4OS — CID 162646722

IUPAC1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCCc1ccc(/C=N/NC(=S)Nc2ccc(OC)cc2)nc1
InChIInChI=1S/C16H18N4OS/c1-3-12-4-5-14(17-10-12)11-18-20-16(22)19-13-6-8-15(21-2)9-7-13/h4-11H,3H2,1-2H3,(H2,19,20,22)/b18-11+
InChIKeySPAVUHZBNQTKFT-WOJGMQOQSA-N
MW314.41 g/mol
LogP2.97
Rot. Bonds5

About 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 162646722) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID162646722
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCCc1ccc(/C=N/NC(=S)Nc2ccc(OC)cc2)nc1
InChIInChI=1S/C16H18N4OS/c1-3-12-4-5-14(17-10-12)11-18-20-16(22)19-13-6-8-15(21-2)9-7-13/h4-11H,3H2,1-2H3,(H2,19,20,22)/b18-11+
InChIKeySPAVUHZBNQTKFT-WOJGMQOQSA-N
XLogP2.97
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.97
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
4-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 742765
1-(4-methoxyphenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]thiourea
CID 6180769
N-[2-(dimethylamino)ethyl]-N'-(3-methoxyphenyl)-N-(1-pyridin-3-ylethyl)thiourea
CID 3387571
3-(4-methoxyphenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5351082
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
CID 135519989
1-(2-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699991
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699995
N-(4-Ethoxyphenyl)-4-pyridinecarbothioamide
CID 801800
1-(2-Methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 5494335
(2E)-N-(4-ethoxybenzyl)-2-(pyridin-4-ylmethylidene)hydrazinecarbothioamide
CID 6885198
N-(4-methoxyphenyl)pyridine-4-carbothioamide
CID 802480

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea (CID 162646722) is 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is CCc1ccc(/C=N/NC(=S)Nc2ccc(OC)cc2)nc1.
What is the InChIKey of 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is SPAVUHZBNQTKFT-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-12-4-5-14(17-10-12)11-18-20-16(22)19-13-6-8-15(21-2)9-7-13/h4-11H,3H2,1-2H3,(H2,19,20,22)/b18-11+.
What are the key properties of 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 314.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-ethyl-2-pyridinyl)methylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 162646722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).