1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea

C15H16N4OS — CID 919906

IUPAC1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
SMILESCOc1ccc(CNC(=S)NN=Cc2ccncc2)cc1
InChIInChI=1S/C15H16N4OS/c1-20-14-4-2-12(3-5-14)10-17-15(21)19-18-11-13-6-8-16-9-7-13/h2-9,11H,10H2,1H3,(H2,17,19,21)
InChIKeyNVFQYYMZGDABQG-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.09
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea

1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea (PubChem CID 919906) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
PubChem CID919906
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
SMILESCOc1ccc(CNC(=S)NN=Cc2ccncc2)cc1
InChIInChI=1S/C15H16N4OS/c1-20-14-4-2-12(3-5-14)10-17-15(21)19-18-11-13-6-8-16-9-7-13/h2-9,11H,10H2,1H3,(H2,17,19,21)
InChIKeyNVFQYYMZGDABQG-UHFFFAOYSA-N
XLogP2.09
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.09
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)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
CID 9176344
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176381
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9147478
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176241
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 9176276
1-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176421
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9393747

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea (CID 919906) is 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea is COc1ccc(CNC(=S)NN=Cc2ccncc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea?
The InChIKey is NVFQYYMZGDABQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-20-14-4-2-12(3-5-14)10-17-15(21)19-18-11-13-6-8-16-9-7-13/h2-9,11H,10H2,1H3,(H2,17,19,21).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea has a molecular weight of 300.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea is sourced from PubChem (CID 919906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).