1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

C16H16N4O5S — CID 135797160

IUPAC1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1OC
InChIInChI=1S/C16H16N4O5S/c1-24-14-6-3-11(8-15(14)25-2)18-16(26)19-17-9-10-7-12(20(22)23)4-5-13(10)21/h3-9,21H,1-2H3,(H2,18,19,26)/b17-9+
InChIKeyKBSVFDVLSJVLTO-RQZCQDPDSA-N
MW376.39 g/mol
LogP2.64
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 135797160) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID135797160
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1OC
InChIInChI=1S/C16H16N4O5S/c1-24-14-6-3-11(8-15(14)25-2)18-16(26)19-17-9-10-7-12(20(22)23)4-5-13(10)21/h3-9,21H,1-2H3,(H2,18,19,26)/b17-9+
InChIKeyKBSVFDVLSJVLTO-RQZCQDPDSA-N
XLogP2.64
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
5-chloro-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 4134120
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenecarbothioamide
CID 94845840
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686409

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 135797160) is 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is COc1ccc(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is KBSVFDVLSJVLTO-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-24-14-6-3-11(8-15(14)25-2)18-16(26)19-17-9-10-7-12(20(22)23)4-5-13(10)21/h3-9,21H,1-2H3,(H2,18,19,26)/b17-9+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 376.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135797160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).