4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate

C10H14N2S2 — CID 6624065

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1csc2c1CCCC2
InChIInChI=1S/C10H14N2S2/c11-10(12)14-6-7-5-13-9-4-2-1-3-8(7)9/h5H,1-4,6H2,(H3,11,12)
InChIKeyPENJNDYNXRVCAW-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.75
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate

4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate (PubChem CID 6624065) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate
PubChem CID6624065
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1csc2c1CCCC2
InChIInChI=1S/C10H14N2S2/c11-10(12)14-6-7-5-13-9-4-2-1-3-8(7)9/h5H,1-4,6H2,(H3,11,12)
InChIKeyPENJNDYNXRVCAW-UHFFFAOYSA-N
XLogP2.75
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate (CID 6624065) is 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate is [H]/N=C(\N)SCc1csc2c1CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate?
The InChIKey is PENJNDYNXRVCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c11-10(12)14-6-7-5-13-9-4-2-1-3-8(7)9/h5H,1-4,6H2,(H3,11,12).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate?
4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate has a molecular weight of 226.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate is sourced from PubChem (CID 6624065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).