1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea

C13H12N4OS — CID 135541140

IUPAC1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C13H12N4OS/c18-12-5-3-10(4-6-12)8-15-17-13(19)16-11-2-1-7-14-9-11/h1-9,18H,(H2,16,17,19)/b15-8+
InChIKeyWAYUKSGWRYCEPV-OVCLIPMQSA-N
MW272.33 g/mol
LogP2.11
Rot. Bonds3

About 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea

1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea (PubChem CID 135541140) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
PubChem CID135541140
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
SMILESOc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C13H12N4OS/c18-12-5-3-10(4-6-12)8-15-17-13(19)16-11-2-1-7-14-9-11/h1-9,18H,(H2,16,17,19)/b15-8+
InChIKeyWAYUKSGWRYCEPV-OVCLIPMQSA-N
XLogP2.11
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(4-Hydroxyphenyl)-1-methyl-3-pyridin-3-ylthiourea
CID 2488340
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
1-[(E)-(2-methoxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea
CID 9560801
1-[(5-Hydroxy-2-pyridinyl)methylideneamino]-3-pyridin-3-ylthiourea
CID 3766627
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
1-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-pyridin-3-ylthiourea
CID 135541149
1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-pyridin-4-ylurea
CID 136244481
4-[[(5-Nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3904863
Alpha-(3-pyridylamino)-O-cresol
CID 853646
N-(3-hydroxyphenyl)-N'-3-pyridinylthiourea
CID 717786

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea (CID 135541140) is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea is Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1.
What is the InChIKey of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
The InChIKey is WAYUKSGWRYCEPV-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H12N4OS/c18-12-5-3-10(4-6-12)8-15-17-13(19)16-11-2-1-7-14-9-11/h1-9,18H,(H2,16,17,19)/b15-8+.
What are the key properties of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea?
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea has a molecular weight of 272.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 135541140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).