1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea

C13H17N3S2 — CID 2816056

IUPAC1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea
SMILESCCNC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C13H17N3S2/c1-3-15-13(17)16-12-10(7-14)9-5-4-8(2)6-11(9)18-12/h8H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyJSCCPKMIHIFMSB-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.05
Rot. Bonds2

About 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea

1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea (PubChem CID 2816056) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea
PubChem CID2816056
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea
SMILESCCNC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C13H17N3S2/c1-3-15-13(17)16-12-10(7-14)9-5-4-8(2)6-11(9)18-12/h8H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyJSCCPKMIHIFMSB-UHFFFAOYSA-N
XLogP3.05
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea?
The IUPAC name of 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea (CID 2816056) is 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea.
What is the SMILES notation for 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea?
The canonical SMILES for 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea is CCNC(=S)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea?
The InChIKey is JSCCPKMIHIFMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-3-15-13(17)16-12-10(7-14)9-5-4-8(2)6-11(9)18-12/h8H,3-6H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea?
1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea has a molecular weight of 279.43 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-ethylthiourea is sourced from PubChem (CID 2816056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).