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

C17H20N2S2 — CID 114481875

IUPAC3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCc2sccc2C1C
InChIInChI=1S/C17H20N2S2/c1-11-9-13(17(18)20)3-4-14(11)10-19-7-5-16-15(12(19)2)6-8-21-16/h3-4,6,8-9,12H,5,7,10H2,1-2H3,(H2,18,20)
InChIKeyQJFQRXKTLJPXHS-UHFFFAOYSA-N
MW316.50 g/mol
LogP3.81
Rot. Bonds3

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

3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide (PubChem CID 114481875) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide
PubChem CID114481875
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN1CCc2sccc2C1C
InChIInChI=1S/C17H20N2S2/c1-11-9-13(17(18)20)3-4-14(11)10-19-7-5-16-15(12(19)2)6-8-21-16/h3-4,6,8-9,12H,5,7,10H2,1-2H3,(H2,18,20)
InChIKeyQJFQRXKTLJPXHS-UHFFFAOYSA-N
XLogP3.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
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 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide (CID 114481875) is 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN1CCc2sccc2C1C.
What is the InChIKey of 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide?
The InChIKey is QJFQRXKTLJPXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-11-9-13(17(18)20)3-4-14(11)10-19-7-5-16-15(12(19)2)6-8-21-16/h3-4,6,8-9,12H,5,7,10H2,1-2H3,(H2,18,20).
What are the key properties of 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide?
3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide has a molecular weight of 316.50 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 114481875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).