1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

C14H12ClN3OS — CID 135473135

IUPAC1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C14H12ClN3OS/c15-11-5-3-6-12(8-11)17-14(20)18-16-9-10-4-1-2-7-13(10)19/h1-9,19H,(H2,17,18,20)/b16-9+
InChIKeySHWBASTYCBOBMK-CXUHLZMHSA-N
MW305.79 g/mol
LogP3.37
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135473135) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135473135
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C14H12ClN3OS/c15-11-5-3-6-12(8-11)17-14(20)18-16-9-10-4-1-2-7-13(10)19/h1-9,19H,(H2,17,18,20)/b16-9+
InChIKeySHWBASTYCBOBMK-CXUHLZMHSA-N
XLogP3.37
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
1-(2,4-dichlorophenyl)-3-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135650616
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135676221
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
1,3,4-Oxadiazole-2(3H)-thione, 3-(((3-chlorophenyl)amino)methyl)-5-(2-hydroxyphenyl)-
CID 3072664
4-Hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560361
1-[(2,4-Dihydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 3372994
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591
(3S)-3-(4-chlorophenyl)-5-(2-hydroxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136036631
Anticancer agent 46
CID 145992683
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135445487
1-(2-hydroxyphenyl)ethanone N-(4-methylphenyl)thiosemicarbazone
CID 135490421

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 135473135) is 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is Oc1ccccc1/C=N/NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is SHWBASTYCBOBMK-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-11-5-3-6-12(8-11)17-14(20)18-16-9-10-4-1-2-7-13(10)19/h1-9,19H,(H2,17,18,20)/b16-9+.
What are the key properties of 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 305.79 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135473135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).