1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea

C16H14N4O2S — CID 3625367

IUPAC1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea
SMILESCOc1ccc2[nH]c(O)c(/N=N/C(=S)Nc3ccccc3)c2c1
InChIInChI=1S/C16H14N4O2S/c1-22-11-7-8-13-12(9-11)14(15(21)18-13)19-20-16(23)17-10-5-3-2-4-6-10/h2-9,18,21H,1H3,(H,17,23)/b20-19+
InChIKeyFBCSCYLLTKOHBR-FMQUCBEESA-N
MW326.38 g/mol
LogP4.36
Rot. Bonds3

About 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea

1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea (PubChem CID 3625367) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea
PubChem CID3625367
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea
SMILESCOc1ccc2[nH]c(O)c(/N=N/C(=S)Nc3ccccc3)c2c1
InChIInChI=1S/C16H14N4O2S/c1-22-11-7-8-13-12(9-11)14(15(21)18-13)19-20-16(23)17-10-5-3-2-4-6-10/h2-9,18,21H,1H3,(H,17,23)/b20-19+
InChIKeyFBCSCYLLTKOHBR-FMQUCBEESA-N
XLogP4.36
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea?
The IUPAC name of 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea (CID 3625367) is 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea?
The canonical SMILES for 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea is COc1ccc2[nH]c(O)c(/N=N/C(=S)Nc3ccccc3)c2c1.
What is the InChIKey of 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea?
The InChIKey is FBCSCYLLTKOHBR-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-22-11-7-8-13-12(9-11)14(15(21)18-13)19-20-16(23)17-10-5-3-2-4-6-10/h2-9,18,21H,1H3,(H,17,23)/b20-19+.
What are the key properties of 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea?
1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea has a molecular weight of 326.38 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3-phenylthiourea is sourced from PubChem (CID 3625367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).