1-benzothiophen-2-ylthiourea

C9H8N2S2 — CID 54554781

IUPAC1-benzothiophen-2-ylthiourea
SMILESNC(=S)Nc1cc2ccccc2s1
InChIInChI=1S/C9H8N2S2/c10-9(12)11-8-5-6-3-1-2-4-7(6)13-8/h1-5H,(H3,10,11,12)
InChIKeyZMKISCWIWPCOJH-UHFFFAOYSA-N
MW208.31 g/mol
LogP2.56
Rot. Bonds1

About 1-benzothiophen-2-ylthiourea

1-benzothiophen-2-ylthiourea (PubChem CID 54554781) has the molecular formula C9H8N2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-benzothiophen-2-ylthiourea.

Molecular Properties

Compound Name1-benzothiophen-2-ylthiourea
PubChem CID54554781
Molecular FormulaC9H8N2S2
Molecular Weight208.31 g/mol
Exact Mass208.01
IUPAC Name1-benzothiophen-2-ylthiourea
SMILESNC(=S)Nc1cc2ccccc2s1
InChIInChI=1S/C9H8N2S2/c10-9(12)11-8-5-6-3-1-2-4-7(6)13-8/h1-5H,(H3,10,11,12)
InChIKeyZMKISCWIWPCOJH-UHFFFAOYSA-N
XLogP2.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzothiophen-2-ylamino)-1-phosphono-2-sulfanylideneethyl]phosphonic acid
CID 14151783
1-benzothiophene-2-carbothioamide
CID 15166169
2-amino-N-(1-benzothiophen-2-yl)benzamide
CID 147635883
N-methyl-1-benzothiophen-2-amine
CID 18186472
N-(1-benzothiophen-2-yl)cyclooctanecarboxamide
CID 150772406
1-(1-benzothiophen-2-yl)-3-(4-fluorophenyl)urea
CID 2811404
N-(1-benzothiophen-2-yl)adamantane-2-carboxamide
CID 151004349
2-(sulfinatoamino)-1-benzothiophene
CID 69305734
sodium;2-(1-benzothiophen-2-ylamino)acetic acid;hydride
CID 173419506
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
1-(1-benzothiophen-2-yl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 22559487

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-ylthiourea?
The IUPAC name of 1-benzothiophen-2-ylthiourea (CID 54554781) is 1-benzothiophen-2-ylthiourea.
What is the SMILES notation for 1-benzothiophen-2-ylthiourea?
The canonical SMILES for 1-benzothiophen-2-ylthiourea is NC(=S)Nc1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-ylthiourea?
The InChIKey is ZMKISCWIWPCOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S2/c10-9(12)11-8-5-6-3-1-2-4-7(6)13-8/h1-5H,(H3,10,11,12).
What are the key properties of 1-benzothiophen-2-ylthiourea?
1-benzothiophen-2-ylthiourea has a molecular weight of 208.31 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-ylthiourea is sourced from PubChem (CID 54554781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).