1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea

C16H13N5O4S — CID 135763300

IUPAC1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C16H13N5O4S/c1-25-11-4-2-3-9(7-11)17-16(26)20-19-14-12-8-10(21(23)24)5-6-13(12)18-15(14)22/h2-8,18,22H,1H3,(H,17,26)/b20-19+
InChIKeyNWNDGKNEROPHQH-FMQUCBEESA-N
MW371.38 g/mol
LogP4.27
Rot. Bonds4

About 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea

1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea (PubChem CID 135763300) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea
PubChem CID135763300
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC Name1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C16H13N5O4S/c1-25-11-4-2-3-9(7-11)17-16(26)20-19-14-12-8-10(21(23)24)5-6-13(12)18-15(14)22/h2-8,18,22H,1H3,(H,17,26)/b20-19+
InChIKeyNWNDGKNEROPHQH-FMQUCBEESA-N
XLogP4.27
TPSA125.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.27
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)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-(2-fluorophenyl)-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
CID 135731027
1-[(3-hydroxy-5-nitro-1H-indol-2-yl)imino]-3-(4-methoxyphenyl)thiourea
CID 173009183
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
(2S)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-phenoxypropanamide
CID 135677932
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-methylbenzamide
CID 3870793
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide
CID 155534994
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]naphthalene-1-carboxamide
CID 135647538
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236
1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]furan-2-carboxamide
CID 3382763
2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 172638845

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea (CID 135763300) is 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is NWNDGKNEROPHQH-FMQUCBEESA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-25-11-4-2-3-9(7-11)17-16(26)20-19-14-12-8-10(21(23)24)5-6-13(12)18-15(14)22/h2-8,18,22H,1H3,(H,17,26)/b20-19+.
What are the key properties of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea?
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 371.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 135763300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).