[(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea

C17H13N5O3S — CID 135891325

IUPAC[(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea
SMILESNC(=S)/N=N/C(=C/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C17H13N5O3S/c18-17(26)21-20-15(10-4-2-1-3-5-10)9-13-12-8-11(22(24)25)6-7-14(12)19-16(13)23/h1-9,19,23H,(H2,18,26)/b15-9+,21-20+
InChIKeyMTRVMUBIDYPAKK-UVKJFHOBSA-N
MW367.39 g/mol
LogP3.98
Rot. Bonds4

About [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea

[(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea (PubChem CID 135891325) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea.

Molecular Properties

Compound Name[(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea
PubChem CID135891325
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Name[(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea
SMILESNC(=S)/N=N/C(=C/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C17H13N5O3S/c18-17(26)21-20-15(10-4-2-1-3-5-10)9-13-12-8-11(22(24)25)6-7-14(12)19-16(13)23/h1-9,19,23H,(H2,18,26)/b15-9+,21-20+
InChIKeyMTRVMUBIDYPAKK-UVKJFHOBSA-N
XLogP3.98
TPSA129.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea?
The IUPAC name of [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea (CID 135891325) is [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea.
What is the SMILES notation for [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea?
The canonical SMILES for [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea is NC(=S)/N=N/C(=C/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1.
What is the InChIKey of [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea?
The InChIKey is MTRVMUBIDYPAKK-UVKJFHOBSA-N. The full InChI is InChI=1S/C17H13N5O3S/c18-17(26)21-20-15(10-4-2-1-3-5-10)9-13-12-8-11(22(24)25)6-7-14(12)19-16(13)23/h1-9,19,23H,(H2,18,26)/b15-9+,21-20+.
What are the key properties of [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea?
[(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea has a molecular weight of 367.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea is sourced from PubChem (CID 135891325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).