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

C16H26N4O3S — CID 136915592

IUPACN-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
SMILESCCCCCCC(=O)NN=Cc1c(O)n([C@H](C)CC)c(=S)[nH]c1=O
InChIInChI=1S/C16H26N4O3S/c1-4-6-7-8-9-13(21)19-17-10-12-14(22)18-16(24)20(15(12)23)11(3)5-2/h10-11,23H,4-9H2,1-3H3,(H,19,21)(H,18,22,24)/t11-/m1/s1
InChIKeyFWEMZRZUYYGVFG-LLVKDONJSA-N
MW354.48 g/mol
LogP3.00
Rot. Bonds9

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

N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide (PubChem CID 136915592) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide.

Molecular Properties

Compound NameN-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
PubChem CID136915592
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameN-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
SMILESCCCCCCC(=O)NN=Cc1c(O)n([C@H](C)CC)c(=S)[nH]c1=O
InChIInChI=1S/C16H26N4O3S/c1-4-6-7-8-9-13(21)19-17-10-12-14(22)18-16(24)20(15(12)23)11(3)5-2/h10-11,23H,4-9H2,1-3H3,(H,19,21)(H,18,22,24)/t11-/m1/s1
InChIKeyFWEMZRZUYYGVFG-LLVKDONJSA-N
XLogP3.00
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.00
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-[(E)-(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pentanamide
CID 135440905
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985
N-[(E)-(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135440906
N-[(E)-(1-hexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135717455
N-[(E)-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]heptanamide
CID 135440854
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
1-[(2S)-butan-2-yl]-6-hydroxy-5-[(E)-(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135830730
1-[(2S)-butan-2-yl]-5-[(E)-[2-(diethylamino)ethylhydrazinylidene]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135830716
5-[(2-aminophenyl)iminomethyl]-1-butan-2-yl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3820624
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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide?
The IUPAC name of N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide (CID 136915592) is N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide.
What is the SMILES notation for N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide?
The canonical SMILES for N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide is CCCCCCC(=O)NN=Cc1c(O)n([C@H](C)CC)c(=S)[nH]c1=O.
What is the InChIKey of N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide?
The InChIKey is FWEMZRZUYYGVFG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-4-6-7-8-9-13(21)19-17-10-12-14(22)18-16(24)20(15(12)23)11(3)5-2/h10-11,23H,4-9H2,1-3H3,(H,19,21)(H,18,22,24)/t11-/m1/s1.
What are the key properties of N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide?
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide has a molecular weight of 354.48 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide is sourced from PubChem (CID 136915592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).