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

C12H13N5O4S — CID 4274108

IUPAC1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H13N5O4S/c1-21-5-4-13-12(22)16-15-10-8-6-7(17(19)20)2-3-9(8)14-11(10)18/h2-3,6,14,18H,4-5H2,1H3,(H,13,22)/b16-15+
InChIKeyILRFGNRVUNNMTF-FOCLMDBBSA-N
MW323.33 g/mol
LogP2.39
Rot. Bonds5

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

1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea (PubChem CID 4274108) has the molecular formula C12H13N5O4S and a molecular weight of 323.33 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea
PubChem CID4274108
Molecular FormulaC12H13N5O4S
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC Name1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H13N5O4S/c1-21-5-4-13-12(22)16-15-10-8-6-7(17(19)20)2-3-9(8)14-11(10)18/h2-3,6,14,18H,4-5H2,1H3,(H,13,22)/b16-15+
InChIKeyILRFGNRVUNNMTF-FOCLMDBBSA-N
XLogP2.39
TPSA125.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N'-(5-nitro-2-oxoindolin-3-ylidene)hexanehydrazide
CID 3789101
1-[(5,7-Dimethyl-2-oxoindol-3-yl)amino]-3-(2-methoxyethyl)thiourea
CID 2414846
2-[(4-methylphenyl)amino]-N'-[(3E)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3257213
2-[(2-methylphenyl)amino]-N'-[(3Z)-5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide (non-preferred name)
CID 3822490
(3Z)-5-fluoro-1H-indole-2,3-dione 3-[(4-nitrophenyl)hydrazone]
CID 135594431
1-(3-Methylphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 772848
1-Methyl-3-[(2-oxoindol-3-yl)amino]thiourea
CID 823528
3-(2-(4-Nitrophenyl)hydrazinyl)indol-2-one
CID 3776068
N-[(Z)-(2-oxoindolin-3-ylidene)amino]morpholine-4-carbothioamide
CID 929896
1-[(5-Nitro-2-oxoindol-3-yl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3349423
1-[(Z)-(1-ethyl-2-keto-indolin-3-ylidene)amino]-3-(tetrahydrofurfuryl)thiourea
CID 3580434
(E)-N'-(5-nitro-2-oxoindolin-3-ylidene)heptanehydrazide
CID 3625305

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea (CID 4274108) is 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea?
The InChIKey is ILRFGNRVUNNMTF-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H13N5O4S/c1-21-5-4-13-12(22)16-15-10-8-6-7(17(19)20)2-3-9(8)14-11(10)18/h2-3,6,14,18H,4-5H2,1H3,(H,13,22)/b16-15+.
What are the key properties of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea?
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(2-methoxyethyl)thiourea has a molecular weight of 323.33 g/mol, XLogP of 2.39, 5 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-(2-methoxyethyl)thiourea is sourced from PubChem (CID 4274108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).