1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea

C15H16N4O3S — CID 135510262

IUPAC1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2cccnc2)cc(OC)c1O
InChIInChI=1S/C15H16N4O3S/c1-21-12-6-10(7-13(22-2)14(12)20)8-17-19-15(23)18-11-4-3-5-16-9-11/h3-9,20H,1-2H3,(H2,18,19,23)/b17-8+
InChIKeyVXBCUHXGLOKWBX-CAOOACKPSA-N
MW332.39 g/mol
LogP2.12
Rot. Bonds5

About 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea

1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea (PubChem CID 135510262) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
PubChem CID135510262
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2cccnc2)cc(OC)c1O
InChIInChI=1S/C15H16N4O3S/c1-21-12-6-10(7-13(22-2)14(12)20)8-17-19-15(23)18-11-4-3-5-16-9-11/h3-9,20H,1-2H3,(H2,18,19,23)/b17-8+
InChIKeyVXBCUHXGLOKWBX-CAOOACKPSA-N
XLogP2.12
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-Hydroxy-3,5-dimethoxybenzaldehyde pyridin-2-ylhydrazone
CID 135470845
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
CID 135519989
1-[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135521485
2,6-dimethoxy-4-{(E)-[2-(5-nitropyridin-2-yl)hydrazinylidene]methyl}phenol
CID 135642811
Pyridine, 3-[[[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazino]carbonothioyl]amino]-
CID 9562864
1-(1-Pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 44531835
1-(m-Anisylideneamino)-3-(3-pyridyl)thiourea
CID 9661081
1-[[(E)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135517192
2,6-dimethoxy-4-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
CID 135519893
1-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135541149
1-[[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]-3-(3-pyridinyl)thiourea
CID 135521491
(E)-N-[3-methyl-1-(pyridin-3-ylcarbamothioylamino)butyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 118181227

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea (CID 135510262) is 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea is COc1cc(/C=N/NC(=S)Nc2cccnc2)cc(OC)c1O.
What is the InChIKey of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The InChIKey is VXBCUHXGLOKWBX-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-21-12-6-10(7-13(22-2)14(12)20)8-17-19-15(23)18-11-4-3-5-16-9-11/h3-9,20H,1-2H3,(H2,18,19,23)/b17-8+.
What are the key properties of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea has a molecular weight of 332.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 135510262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).