1-(1H-indol-4-yl)-1-sulfanylurea

C9H9N3OS — CID 87497288

IUPAC1-(1H-indol-4-yl)-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc2[nH]ccc12
InChIInChI=1S/C9H9N3OS/c10-9(13)12(14)8-3-1-2-7-6(8)4-5-11-7/h1-5,11,14H,(H2,10,13)
InChIKeyUNPCWWVZNIIWPV-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.90
Rot. Bonds1

About 1-(1H-indol-4-yl)-1-sulfanylurea

1-(1H-indol-4-yl)-1-sulfanylurea (PubChem CID 87497288) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 1-(1H-indol-4-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(1H-indol-4-yl)-1-sulfanylurea
PubChem CID87497288
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name1-(1H-indol-4-yl)-1-sulfanylurea
SMILESNC(=O)N(S)c1cccc2[nH]ccc12
InChIInChI=1S/C9H9N3OS/c10-9(13)12(14)8-3-1-2-7-6(8)4-5-11-7/h1-5,11,14H,(H2,10,13)
InChIKeyUNPCWWVZNIIWPV-UHFFFAOYSA-N
XLogP1.90
TPSA62.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-yl)-1-sulfanylurea?
The IUPAC name of 1-(1H-indol-4-yl)-1-sulfanylurea (CID 87497288) is 1-(1H-indol-4-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(1H-indol-4-yl)-1-sulfanylurea?
The canonical SMILES for 1-(1H-indol-4-yl)-1-sulfanylurea is NC(=O)N(S)c1cccc2[nH]ccc12.
What is the InChIKey of 1-(1H-indol-4-yl)-1-sulfanylurea?
The InChIKey is UNPCWWVZNIIWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c10-9(13)12(14)8-3-1-2-7-6(8)4-5-11-7/h1-5,11,14H,(H2,10,13).
What are the key properties of 1-(1H-indol-4-yl)-1-sulfanylurea?
1-(1H-indol-4-yl)-1-sulfanylurea has a molecular weight of 207.26 g/mol, XLogP of 1.90, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-yl)-1-sulfanylurea is sourced from PubChem (CID 87497288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).