3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione

C18H20N2S2 — CID 110172551

IUPAC3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione
SMILESCCCCn1c(C)nc2sc(-c3ccccc3)c(C)c2c1=S
InChIInChI=1S/C18H20N2S2/c1-4-5-11-20-13(3)19-17-15(18(20)21)12(2)16(22-17)14-9-7-6-8-10-14/h6-10H,4-5,11H2,1-3H3
InChIKeyDECSPDWKDUDAID-UHFFFAOYSA-N
MW328.51 g/mol
LogP5.91
Rot. Bonds4

About 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione

3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione (PubChem CID 110172551) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione
PubChem CID110172551
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Name3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione
SMILESCCCCn1c(C)nc2sc(-c3ccccc3)c(C)c2c1=S
InChIInChI=1S/C18H20N2S2/c1-4-5-11-20-13(3)19-17-15(18(20)21)12(2)16(22-17)14-9-7-6-8-10-14/h6-10H,4-5,11H2,1-3H3
InChIKeyDECSPDWKDUDAID-UHFFFAOYSA-N
XLogP5.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5-methyl-6-phenylthieno[2,3-d][1,3]oxazin-4-one
CID 110172567
3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
CID 3470648
1-butyl-4,5-dimethyl-2-phenylimidazole
CID 122623668
3-(2-hydroxyethyl)-2,5-dimethyl-6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-one
CID 110167641
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55025830
3-butyl-5-(2-chlorophenyl)-2-methylimidazol-4-amine
CID 62226365
1-butyl-5-chloro-2-methylimidazole
CID 123569144
1-butyl-2-phenyl-5-(trifluoromethyl)imidazole
CID 175241563
5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
CID 102432668
1-dodecyl-4,5-dimethyl-2-phenylimidazole
CID 20532413
3-(5-amino-1-butyl-2-methylimidazol-4-yl)benzonitrile
CID 62226177

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione?
The IUPAC name of 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione (CID 110172551) is 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione is CCCCn1c(C)nc2sc(-c3ccccc3)c(C)c2c1=S.
What is the InChIKey of 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione?
The InChIKey is DECSPDWKDUDAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-4-5-11-20-13(3)19-17-15(18(20)21)12(2)16(22-17)14-9-7-6-8-10-14/h6-10H,4-5,11H2,1-3H3.
What are the key properties of 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione?
3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione has a molecular weight of 328.51 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,5-dimethyl-6-phenylthieno[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 110172551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).