1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

C15H13Cl2N3O2S — CID 135650626

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)ccc1O
InChIInChI=1S/C15H13Cl2N3O2S/c1-22-14-6-9(2-5-13(14)21)8-18-20-15(23)19-12-4-3-10(16)7-11(12)17/h2-8,21H,1H3,(H2,19,20,23)/b18-8+
InChIKeyPEYWVCOTQONKDP-QGMBQPNBSA-N
MW370.26 g/mol
LogP4.03
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135650626) has the molecular formula C15H13Cl2N3O2S and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID135650626
Molecular FormulaC15H13Cl2N3O2S
Molecular Weight370.26 g/mol
Exact Mass369.01
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)ccc1O
InChIInChI=1S/C15H13Cl2N3O2S/c1-22-14-6-9(2-5-13(14)21)8-18-20-15(23)19-12-4-3-10(16)7-11(12)17/h2-8,21H,1H3,(H2,19,20,23)/b18-8+
InChIKeyPEYWVCOTQONKDP-QGMBQPNBSA-N
XLogP4.03
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 135650626) is 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)ccc1O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is PEYWVCOTQONKDP-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2S/c1-22-14-6-9(2-5-13(14)21)8-18-20-15(23)19-12-4-3-10(16)7-11(12)17/h2-8,21H,1H3,(H2,19,20,23)/b18-8+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 370.26 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135650626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).