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

C16H17N3OS — CID 6862678

IUPAC1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1C
InChIInChI=1S/C16H17N3OS/c1-11-5-3-8-15(12(11)2)18-16(21)19-17-10-13-6-4-7-14(20)9-13/h3-10,20H,1-2H3,(H2,18,19,21)/b17-10+
InChIKeyVBVXVABXOJAKPK-LICLKQGHSA-N
MW299.40 g/mol
LogP3.33
Rot. Bonds3

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

1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 6862678) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
PubChem CID6862678
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1C
InChIInChI=1S/C16H17N3OS/c1-11-5-3-8-15(12(11)2)18-16(21)19-17-10-13-6-4-7-14(20)9-13/h3-10,20H,1-2H3,(H2,18,19,21)/b17-10+
InChIKeyVBVXVABXOJAKPK-LICLKQGHSA-N
XLogP3.33
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea (CID 6862678) is 1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea is Cc1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is VBVXVABXOJAKPK-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-5-3-8-15(12(11)2)18-16(21)19-17-10-13-6-4-7-14(20)9-13/h3-10,20H,1-2H3,(H2,18,19,21)/b17-10+.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 299.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6862678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).