1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

C16H16N4O3S — CID 135745552

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCc1cccc(C)c1NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H16N4O3S/c1-10-4-3-5-11(2)15(10)18-16(24)19-17-9-12-8-13(20(22)23)6-7-14(12)21/h3-9,21H,1-2H3,(H2,18,19,24)/b17-9+
InChIKeyOQGNTGIXPTVFKE-RQZCQDPDSA-N
MW344.40 g/mol
LogP3.24
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 135745552) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID135745552
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCc1cccc(C)c1NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H16N4O3S/c1-10-4-3-5-11(2)15(10)18-16(24)19-17-9-12-8-13(20(22)23)6-7-14(12)21/h3-9,21H,1-2H3,(H2,18,19,24)/b17-9+
InChIKeyOQGNTGIXPTVFKE-RQZCQDPDSA-N
XLogP3.24
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
CID 7930371
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135635862
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
1-(2,6-dimethylphenyl)-3-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 7930544
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide
CID 137061565
1-(4-bromo-3-methylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 137151863
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 4029850
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 135745552) is 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is Cc1cccc(C)c1NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is OQGNTGIXPTVFKE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-4-3-5-11(2)15(10)18-16(24)19-17-9-12-8-13(20(22)23)6-7-14(12)21/h3-9,21H,1-2H3,(H2,18,19,24)/b17-9+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 344.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135745552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).