1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea

C25H36N4O6S2 — CID 11563036

IUPAC1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea
SMILESCC(C)(CCNC(=S)NCCCNC(=S)NCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C25H36N4O6S2/c1-24(2,16-12-34-14-18(30)20(16)32)6-10-28-22(36)26-8-5-9-27-23(37)29-11-7-25(3,4)17-13-35-15-19(31)21(17)33/h12-15,30-31H,5-11H2,1-4H3,(H2,26,28,36)(H2,27,29,37)
InChIKeySGNLSKKLTGOWNH-UHFFFAOYSA-N
MW552.72 g/mol
LogP2.36
Rot. Bonds12

About 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea

1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea (PubChem CID 11563036) has the molecular formula C25H36N4O6S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea.

Molecular Properties

Compound Name1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea
PubChem CID11563036
Molecular FormulaC25H36N4O6S2
Molecular Weight552.72 g/mol
Exact Mass552.21
IUPAC Name1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea
SMILESCC(C)(CCNC(=S)NCCCNC(=S)NCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C25H36N4O6S2/c1-24(2,16-12-34-14-18(30)20(16)32)6-10-28-22(36)26-8-5-9-27-23(37)29-11-7-25(3,4)17-13-35-15-19(31)21(17)33/h12-15,30-31H,5-11H2,1-4H3,(H2,26,28,36)(H2,27,29,37)
InChIKeySGNLSKKLTGOWNH-UHFFFAOYSA-N
XLogP2.36
TPSA149.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea with MolForge

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Related Compounds

1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid
CID 11290511
1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
CID 11429856
1,3-bis(3-amino-3-methylbutyl)thiourea
CID 54335220
phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
CID 11271673
1-[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]-3-[[[4-(3-ethyl-2-oxo-5-sulfanylimidazol-1-yl)-3,3-dimethylbutyl]carbamothioylamino]methyl]thiourea
CID 91445708
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea
CID 11668223
6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
CID 87985214
1-(4-hydroxy-3,3-dimethylbutyl)-3-[[(4-hydroxy-3,3-dimethylbutyl)carbamothioylamino]methyl]thiourea
CID 11610269
7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
CID 11431986
1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea
CID 115662947

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea?
The IUPAC name of 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea (CID 11563036) is 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea.
What is the SMILES notation for 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea?
The canonical SMILES for 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea is CC(C)(CCNC(=S)NCCCNC(=S)NCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O.
What is the InChIKey of 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea?
The InChIKey is SGNLSKKLTGOWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6S2/c1-24(2,16-12-34-14-18(30)20(16)32)6-10-28-22(36)26-8-5-9-27-23(37)29-11-7-25(3,4)17-13-35-15-19(31)21(17)33/h12-15,30-31H,5-11H2,1-4H3,(H2,26,28,36)(H2,27,29,37).
What are the key properties of 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea?
1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea has a molecular weight of 552.72 g/mol, XLogP of 2.36, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]-3-[3-[[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutyl]carbamothioylamino]propyl]thiourea is sourced from PubChem (CID 11563036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).