[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea

C15H15N5O2S — CID 3004131

IUPAC[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea
SMILESCOc1cc(/N=N/c2ccccc2)cc(C=NNC(N)=S)c1O
InChIInChI=1S/C15H15N5O2S/c1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23/h2-9,21H,1H3,(H3,16,20,23)/b17-9?,19-18+
InChIKeyFCDHQZSWFCHEOA-DINVBBCYSA-N
MW329.39 g/mol
LogP2.98
Rot. Bonds5

About [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea

[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea (PubChem CID 3004131) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea
PubChem CID3004131
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea
SMILESCOc1cc(/N=N/c2ccccc2)cc(C=NNC(N)=S)c1O
InChIInChI=1S/C15H15N5O2S/c1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23/h2-9,21H,1H3,(H3,16,20,23)/b17-9?,19-18+
InChIKeyFCDHQZSWFCHEOA-DINVBBCYSA-N
XLogP2.98
TPSA104.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea (CID 3004131) is [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea is COc1cc(/N=N/c2ccccc2)cc(C=NNC(N)=S)c1O.
What is the InChIKey of [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea?
The InChIKey is FCDHQZSWFCHEOA-DINVBBCYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23/h2-9,21H,1H3,(H3,16,20,23)/b17-9?,19-18+.
What are the key properties of [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea?
[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea has a molecular weight of 329.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3004131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).