N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide

C15H22N4O3S — CID 135440906

IUPACN-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
SMILESC=CCn1c(O)c(/C=N/NC(=O)CCCCCC)c(=O)[nH]c1=S
InChIInChI=1S/C15H22N4O3S/c1-3-5-6-7-8-12(20)18-16-10-11-13(21)17-15(23)19(9-4-2)14(11)22/h4,10,22H,2-3,5-9H2,1H3,(H,18,20)(H,17,21,23)/b16-10+
InChIKeyZHIUTJRFVWPPDP-MHWRWJLKSA-N
MW338.43 g/mol
LogP2.22
Rot. Bonds9

About N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide

N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide (PubChem CID 135440906) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide.

Molecular Properties

Compound NameN-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
PubChem CID135440906
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC NameN-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
SMILESC=CCn1c(O)c(/C=N/NC(=O)CCCCCC)c(=O)[nH]c1=S
InChIInChI=1S/C15H22N4O3S/c1-3-5-6-7-8-12(20)18-16-10-11-13(21)17-15(23)19(9-4-2)14(11)22/h4,10,22H,2-3,5-9H2,1H3,(H,18,20)(H,17,21,23)/b16-10+
InChIKeyZHIUTJRFVWPPDP-MHWRWJLKSA-N
XLogP2.22
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
CID 135427150
N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135717455
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985
N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135440854
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
N-[(E)-(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]pentanamide
CID 135498901
N-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]heptanamide
CID 135481364
N-[(E)-[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pentanamide
CID 135493390
6-hydroxy-5-(phenyliminomethyl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
CID 135784212

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide?
The IUPAC name of N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide (CID 135440906) is N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide.
What is the SMILES notation for N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide?
The canonical SMILES for N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide is C=CCn1c(O)c(/C=N/NC(=O)CCCCCC)c(=O)[nH]c1=S.
What is the InChIKey of N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide?
The InChIKey is ZHIUTJRFVWPPDP-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-3-5-6-7-8-12(20)18-16-10-11-13(21)17-15(23)19(9-4-2)14(11)22/h4,10,22H,2-3,5-9H2,1H3,(H,18,20)(H,17,21,23)/b16-10+.
What are the key properties of N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide?
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide has a molecular weight of 338.43 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide is sourced from PubChem (CID 135440906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).