5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione

C22H33N3S — CID 134569149

IUPAC5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione
SMILESC=C(/C=C\C=C/C)C/C=C(\C)CCc1cnc(=S)[nH]c1NC(C)CCC
InChIInChI=1S/C22H33N3S/c1-6-8-9-11-17(3)12-13-18(4)14-15-20-16-23-22(26)25-21(20)24-19(5)10-7-2/h6,8-9,11,13,16,19H,3,7,10,12,14-15H2,1-2,4-5H3,(H2,23,24,25,26)/b8-6-,11-9-,18-13+
InChIKeyRIOHINSLQSQILK-OCOYUQFVSA-N
MW371.59 g/mol
LogP6.70
Rot. Bonds11

About 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione

5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione (PubChem CID 134569149) has the molecular formula C22H33N3S and a molecular weight of 371.59 g/mol. Its IUPAC name is 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione
PubChem CID134569149
Molecular FormulaC22H33N3S
Molecular Weight371.59 g/mol
Exact Mass371.24
IUPAC Name5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione
SMILESC=C(/C=C\C=C/C)C/C=C(\C)CCc1cnc(=S)[nH]c1NC(C)CCC
InChIInChI=1S/C22H33N3S/c1-6-8-9-11-17(3)12-13-18(4)14-15-20-16-23-22(26)25-21(20)24-19(5)10-7-2/h6,8-9,11,13,16,19H,3,7,10,12,14-15H2,1-2,4-5H3,(H2,23,24,25,26)/b8-6-,11-9-,18-13+
InChIKeyRIOHINSLQSQILK-OCOYUQFVSA-N
XLogP6.70
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.59
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione?
The IUPAC name of 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione (CID 134569149) is 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione.
What is the SMILES notation for 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione?
The canonical SMILES for 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione is C=C(/C=C\C=C/C)C/C=C(\C)CCc1cnc(=S)[nH]c1NC(C)CCC.
What is the InChIKey of 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione?
The InChIKey is RIOHINSLQSQILK-OCOYUQFVSA-N. The full InChI is InChI=1S/C22H33N3S/c1-6-8-9-11-17(3)12-13-18(4)14-15-20-16-23-22(26)25-21(20)24-19(5)10-7-2/h6,8-9,11,13,16,19H,3,7,10,12,14-15H2,1-2,4-5H3,(H2,23,24,25,26)/b8-6-,11-9-,18-13+.
What are the key properties of 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione?
5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione has a molecular weight of 371.59 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,7Z,9Z)-3-methyl-6-methylideneundeca-3,7,9-trienyl]-6-(pentan-2-ylamino)-1H-pyrimidine-2-thione is sourced from PubChem (CID 134569149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).