1H-indol-4-ylthiourea

C9H9N3S — CID 3761381

IUPAC1H-indol-4-ylthiourea
SMILESNC(=S)Nc1cccc2[nH]ccc12
InChIInChI=1S/C9H9N3S/c10-9(13)12-8-3-1-2-7-6(8)4-5-11-7/h1-5,11H,(H3,10,12,13)
InChIKeyVJWGIYAKXYJQPN-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.82
Rot. Bonds1

About 1H-indol-4-ylthiourea

1H-indol-4-ylthiourea (PubChem CID 3761381) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 1H-indol-4-ylthiourea.

Molecular Properties

Compound Name1H-indol-4-ylthiourea
PubChem CID3761381
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name1H-indol-4-ylthiourea
SMILESNC(=S)Nc1cccc2[nH]ccc12
InChIInChI=1S/C9H9N3S/c10-9(13)12-8-3-1-2-7-6(8)4-5-11-7/h1-5,11H,(H3,10,12,13)
InChIKeyVJWGIYAKXYJQPN-UHFFFAOYSA-N
XLogP1.82
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-ylthiourea?
The IUPAC name of 1H-indol-4-ylthiourea (CID 3761381) is 1H-indol-4-ylthiourea.
What is the SMILES notation for 1H-indol-4-ylthiourea?
The canonical SMILES for 1H-indol-4-ylthiourea is NC(=S)Nc1cccc2[nH]ccc12.
What is the InChIKey of 1H-indol-4-ylthiourea?
The InChIKey is VJWGIYAKXYJQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c10-9(13)12-8-3-1-2-7-6(8)4-5-11-7/h1-5,11H,(H3,10,12,13).
What are the key properties of 1H-indol-4-ylthiourea?
1H-indol-4-ylthiourea has a molecular weight of 191.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-ylthiourea is sourced from PubChem (CID 3761381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).