4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione

C20H22N4S2 — CID 89230771

IUPAC4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione
SMILESC=C1C2=C(NC(=S)N1CCCn1cnc(C)c1)SC(c1ccccc1)C2
InChIInChI=1S/C20H22N4S2/c1-14-12-23(13-21-14)9-6-10-24-15(2)17-11-18(16-7-4-3-5-8-16)26-19(17)22-20(24)25/h3-5,7-8,12-13,18H,2,6,9-11H2,1H3,(H,22,25)
InChIKeyLPTFLWKTCNQKSU-UHFFFAOYSA-N
MW382.56 g/mol
LogP4.38
Rot. Bonds5

About 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione

4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione (PubChem CID 89230771) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione
PubChem CID89230771
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC Name4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione
SMILESC=C1C2=C(NC(=S)N1CCCn1cnc(C)c1)SC(c1ccccc1)C2
InChIInChI=1S/C20H22N4S2/c1-14-12-23(13-21-14)9-6-10-24-15(2)17-11-18(16-7-4-3-5-8-16)26-19(17)22-20(24)25/h3-5,7-8,12-13,18H,2,6,9-11H2,1H3,(H,22,25)
InChIKeyLPTFLWKTCNQKSU-UHFFFAOYSA-N
XLogP4.38
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
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 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione (CID 89230771) is 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione is C=C1C2=C(NC(=S)N1CCCn1cnc(C)c1)SC(c1ccccc1)C2.
What is the InChIKey of 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione?
The InChIKey is LPTFLWKTCNQKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S2/c1-14-12-23(13-21-14)9-6-10-24-15(2)17-11-18(16-7-4-3-5-8-16)26-19(17)22-20(24)25/h3-5,7-8,12-13,18H,2,6,9-11H2,1H3,(H,22,25).
What are the key properties of 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione?
4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione has a molecular weight of 382.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-[3-(4-methylimidazol-1-yl)propyl]-6-phenyl-5,6-dihydro-1H-thieno[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 89230771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).