[[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea

C17H16N4O2S — CID 56971015

IUPAC[[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H16N4O2S/c18-17(24)21-20-16(22)10-23-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)19-15/h1-9,19H,10H2,(H,20,22)(H3,18,21,24)
InChIKeyMPGXSXRJJZARAQ-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.08
Rot. Bonds4

About [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea

[[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea (PubChem CID 56971015) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea
PubChem CID56971015
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name[[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)COc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H16N4O2S/c18-17(24)21-20-16(22)10-23-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)19-15/h1-9,19H,10H2,(H,20,22)(H3,18,21,24)
InChIKeyMPGXSXRJJZARAQ-UHFFFAOYSA-N
XLogP2.08
TPSA92.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea?
The IUPAC name of [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea (CID 56971015) is [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea.
What is the SMILES notation for [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea?
The canonical SMILES for [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea is NC(=S)NNC(=O)COc1ccc(-c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea?
The InChIKey is MPGXSXRJJZARAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c18-17(24)21-20-16(22)10-23-13-7-5-11(6-8-13)15-9-12-3-1-2-4-14(12)19-15/h1-9,19H,10H2,(H,20,22)(H3,18,21,24).
What are the key properties of [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea?
[[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea has a molecular weight of 340.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(1H-indol-2-yl)phenoxy]acetyl]amino]thiourea is sourced from PubChem (CID 56971015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).