1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea

C16H12N6O3S — CID 139236509

IUPAC1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(/C=N/NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1
InChIInChI=1S/C16H12N6O3S/c23-15-14(12-6-1-2-7-13(12)18-15)19-21-16(26)20-17-9-10-4-3-5-11(8-10)22(24)25/h1-9,18,23H,(H,20,26)/b17-9+,21-19+
InChIKeyZRUFRBAUUCZTBH-ZDYCKTBTSA-N
MW368.38 g/mol
LogP3.77
Rot. Bonds4

About 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea

1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 139236509) has the molecular formula C16H12N6O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
PubChem CID139236509
Molecular FormulaC16H12N6O3S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(/C=N/NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1
InChIInChI=1S/C16H12N6O3S/c23-15-14(12-6-1-2-7-13(12)18-15)19-21-16(26)20-17-9-10-4-3-5-11(8-10)22(24)25/h1-9,18,23H,(H,20,26)/b17-9+,21-19+
InChIKeyZRUFRBAUUCZTBH-ZDYCKTBTSA-N
XLogP3.77
TPSA128.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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'}

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Related Compounds

1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
1-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 135731027
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 3990281
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea
CID 135763300
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
2-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5394055
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]naphthalene-1-carboxamide
CID 135647538
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (CID 139236509) is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1cccc(/C=N/NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1.
What is the InChIKey of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is ZRUFRBAUUCZTBH-ZDYCKTBTSA-N. The full InChI is InChI=1S/C16H12N6O3S/c23-15-14(12-6-1-2-7-13(12)18-15)19-21-16(26)20-17-9-10-4-3-5-11(8-10)22(24)25/h1-9,18,23H,(H,20,26)/b17-9+,21-19+.
What are the key properties of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 368.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 139236509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).