1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea

C16H16N4S2 — CID 2814533

IUPAC1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea
SMILESCN1CCc2c(sc(NC(=S)Nc3ccccc3)c2C#N)C1
InChIInChI=1S/C16H16N4S2/c1-20-8-7-12-13(9-17)15(22-14(12)10-20)19-16(21)18-11-5-3-2-4-6-11/h2-6H,7-8,10H2,1H3,(H2,18,19,21)
InChIKeyNDGGQIWRKFVKHC-UHFFFAOYSA-N
MW328.47 g/mol
LogP3.42
Rot. Bonds2

About 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea

1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea (PubChem CID 2814533) has the molecular formula C16H16N4S2 and a molecular weight of 328.47 g/mol. Its IUPAC name is 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea
PubChem CID2814533
Molecular FormulaC16H16N4S2
Molecular Weight328.47 g/mol
Exact Mass328.08
IUPAC Name1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea
SMILESCN1CCc2c(sc(NC(=S)Nc3ccccc3)c2C#N)C1
InChIInChI=1S/C16H16N4S2/c1-20-8-7-12-13(9-17)15(22-14(12)10-20)19-16(21)18-11-5-3-2-4-6-11/h2-6H,7-8,10H2,1H3,(H2,18,19,21)
InChIKeyNDGGQIWRKFVKHC-UHFFFAOYSA-N
XLogP3.42
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea (CID 2814533) is 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea is CN1CCc2c(sc(NC(=S)Nc3ccccc3)c2C#N)C1.
What is the InChIKey of 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea?
The InChIKey is NDGGQIWRKFVKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S2/c1-20-8-7-12-13(9-17)15(22-14(12)10-20)19-16(21)18-11-5-3-2-4-6-11/h2-6H,7-8,10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea?
1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea has a molecular weight of 328.47 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylthiourea is sourced from PubChem (CID 2814533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).