[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea

C9H11N3S2 — CID 65211711

IUPAC[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea
SMILESNC(=S)N/N=C1/CCCc2sccc21
InChIInChI=1S/C9H11N3S2/c10-9(13)12-11-7-2-1-3-8-6(7)4-5-14-8/h4-5H,1-3H2,(H3,10,12,13)/b11-7-
InChIKeyJQRKVIYQIRHARQ-XFFZJAGNSA-N
MW225.34 g/mol
LogP1.62
Rot. Bonds1

About [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea

[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea (PubChem CID 65211711) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea
PubChem CID65211711
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea
SMILESNC(=S)N/N=C1/CCCc2sccc21
InChIInChI=1S/C9H11N3S2/c10-9(13)12-11-7-2-1-3-8-6(7)4-5-14-8/h4-5H,1-3H2,(H3,10,12,13)/b11-7-
InChIKeyJQRKVIYQIRHARQ-XFFZJAGNSA-N
XLogP1.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea?
The IUPAC name of [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea (CID 65211711) is [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea.
What is the SMILES notation for [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea?
The canonical SMILES for [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea is NC(=S)N/N=C1/CCCc2sccc21.
What is the InChIKey of [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea?
The InChIKey is JQRKVIYQIRHARQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C9H11N3S2/c10-9(13)12-11-7-2-1-3-8-6(7)4-5-14-8/h4-5H,1-3H2,(H3,10,12,13)/b11-7-.
What are the key properties of [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea?
[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea has a molecular weight of 225.34 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea is sourced from PubChem (CID 65211711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).