1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea

C15H16N4OS — CID 3005719

IUPAC1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCOc1ccccc1NC(=S)NN=C(C)c1ccccn1
InChIInChI=1S/C15H16N4OS/c1-11(12-7-5-6-10-16-12)18-19-15(21)17-13-8-3-4-9-14(13)20-2/h3-10H,1-2H3,(H2,17,19,21)
InChIKeyPHYCOZLZEUMCBU-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.80
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea

1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea (PubChem CID 3005719) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
PubChem CID3005719
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCOc1ccccc1NC(=S)NN=C(C)c1ccccn1
InChIInChI=1S/C15H16N4OS/c1-11(12-7-5-6-10-16-12)18-19-15(21)17-13-8-3-4-9-14(13)20-2/h3-10H,1-2H3,(H2,17,19,21)
InChIKeyPHYCOZLZEUMCBU-UHFFFAOYSA-N
XLogP2.80
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.80
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
1-[2-(Difluoromethoxy)phenyl]-3-pyridin-3-ylthiourea
CID 2421690
N-isopropyl-N'-(2-methoxyphenyl)-N-(1-pyridin-2-ylethyl)thiourea
CID 4103199
1-(2-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699991
1-(2-Methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 5494335
4-(4-methoxyphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 937249
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
N-(5-chloro-2-methoxyphenyl)-N'-(2-pyridinylmethyl)thiourea
CID 971088
5-(phenoxymethyl)-4-[(2-pyridinylmethylene)amino]-4H-1,2,4-triazole-3-thiol
CID 6869156
1-(m-Anisylideneamino)-3-(3-pyridyl)thiourea
CID 9661081

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea (CID 3005719) is 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea is COc1ccccc1NC(=S)NN=C(C)c1ccccn1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The InChIKey is PHYCOZLZEUMCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-11(12-7-5-6-10-16-12)18-19-15(21)17-13-8-3-4-9-14(13)20-2/h3-10H,1-2H3,(H2,17,19,21).
What are the key properties of 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea has a molecular weight of 300.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea is sourced from PubChem (CID 3005719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).