1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea

C12H16N4O3S — CID 135731095

IUPAC1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3S/c1-2-3-6-13-12(20)15-14-8-9-4-5-11(17)10(7-9)16(18)19/h4-5,7-8,17H,2-3,6H2,1H3,(H2,13,15,20)/b14-8-
InChIKeyHZOAHRKDKNHXTO-ZSOIEALJSA-N
MW296.35 g/mol
LogP1.90
Rot. Bonds6

About 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea

1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea (PubChem CID 135731095) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea
PubChem CID135731095
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3S/c1-2-3-6-13-12(20)15-14-8-9-4-5-11(17)10(7-9)16(18)19/h4-5,7-8,17H,2-3,6H2,1H3,(H2,13,15,20)/b14-8-
InChIKeyHZOAHRKDKNHXTO-ZSOIEALJSA-N
XLogP1.90
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689900
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135731002
2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 136803489
1,2-bis[(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137255813
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
CID 5005941
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813962
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813963
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 135816089
4-ethyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135673739

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea (CID 135731095) is 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea is CCCCNC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is HZOAHRKDKNHXTO-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-2-3-6-13-12(20)15-14-8-9-4-5-11(17)10(7-9)16(18)19/h4-5,7-8,17H,2-3,6H2,1H3,(H2,13,15,20)/b14-8-.
What are the key properties of 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 296.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135731095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).