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

C11H13N3S2 — CID 2815291

IUPAC1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea
SMILESCNC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C11H13N3S2/c1-13-11(15)14-10-8(6-12)7-4-2-3-5-9(7)16-10/h2-5H2,1H3,(H2,13,14,15)
InChIKeyRTMPCRMVUKULJN-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.41
Rot. Bonds1

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

1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea (PubChem CID 2815291) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea
PubChem CID2815291
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea
SMILESCNC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C11H13N3S2/c1-13-11(15)14-10-8(6-12)7-4-2-3-5-9(7)16-10/h2-5H2,1H3,(H2,13,14,15)
InChIKeyRTMPCRMVUKULJN-UHFFFAOYSA-N
XLogP2.41
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.41
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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea?
The IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea (CID 2815291) is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea.
What is the SMILES notation for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea?
The canonical SMILES for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea is CNC(=S)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea?
The InChIKey is RTMPCRMVUKULJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-13-11(15)14-10-8(6-12)7-4-2-3-5-9(7)16-10/h2-5H2,1H3,(H2,13,14,15).
What are the key properties of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea?
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea has a molecular weight of 251.38 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea is sourced from PubChem (CID 2815291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).