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

C15H22N4O3S — CID 135473985

IUPACN-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
SMILESCCCCCCC(=O)N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O
InChIInChI=1S/C15H22N4O3S/c1-2-3-4-5-6-12(20)18-16-9-11-13(21)17-15(23)19(14(11)22)10-7-8-10/h9-10,22H,2-8H2,1H3,(H,18,20)(H,17,21,23)/b16-9+
InChIKeyMLTRWENFFLIIBU-CXUHLZMHSA-N
MW338.43 g/mol
LogP2.37
Rot. Bonds8

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

N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide (PubChem CID 135473985) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide.

Molecular Properties

Compound NameN-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
PubChem CID135473985
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC NameN-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
SMILESCCCCCCC(=O)N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O
InChIInChI=1S/C15H22N4O3S/c1-2-3-4-5-6-12(20)18-16-9-11-13(21)17-15(23)19(14(11)22)10-7-8-10/h9-10,22H,2-8H2,1H3,(H,18,20)(H,17,21,23)/b16-9+
InChIKeyMLTRWENFFLIIBU-CXUHLZMHSA-N
XLogP2.37
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.37
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
N-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135717455
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135440854
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
1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135420790
N-[(E)-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)methylideneamino]pentanamide
CID 135427150
N-[(E)-1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]heptanamide
CID 135498934

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide?
The IUPAC name of N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide (CID 135473985) is N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide.
What is the SMILES notation for N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide?
The canonical SMILES for N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide is CCCCCCC(=O)N/N=C/c1c(O)n(C2CC2)c(=S)[nH]c1=O.
What is the InChIKey of N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide?
The InChIKey is MLTRWENFFLIIBU-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-2-3-4-5-6-12(20)18-16-9-11-13(21)17-15(23)19(14(11)22)10-7-8-10/h9-10,22H,2-8H2,1H3,(H,18,20)(H,17,21,23)/b16-9+.
What are the key properties of N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide?
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide has a molecular weight of 338.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide is sourced from PubChem (CID 135473985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).