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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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).