1,3-bis(5-oxohexyl)thiourea

C13H24N2O2S — CID 56598326

IUPAC1,3-bis(5-oxohexyl)thiourea
SMILESCC(=O)CCCCNC(=S)NCCCCC(C)=O
InChIInChI=1S/C13H24N2O2S/c1-11(16)7-3-5-9-14-13(18)15-10-6-4-8-12(2)17/h3-10H2,1-2H3,(H2,14,15,18)
InChIKeyKWHKLHQBNREGEN-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.97
Rot. Bonds10

About 1,3-bis(5-oxohexyl)thiourea

1,3-bis(5-oxohexyl)thiourea (PubChem CID 56598326) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1,3-bis(5-oxohexyl)thiourea.

Molecular Properties

Compound Name1,3-bis(5-oxohexyl)thiourea
PubChem CID56598326
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1,3-bis(5-oxohexyl)thiourea
SMILESCC(=O)CCCCNC(=S)NCCCCC(C)=O
InChIInChI=1S/C13H24N2O2S/c1-11(16)7-3-5-9-14-13(18)15-10-6-4-8-12(2)17/h3-10H2,1-2H3,(H2,14,15,18)
InChIKeyKWHKLHQBNREGEN-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-oxohexylcarbamothioylamino)pentane-1-sulfinate
CID 175277259
N-(8-oxononyl)acetamide
CID 58114719
1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
CID 144635963
N-(12-oxotridecyl)propanamide
CID 171540592
N-(5-oxohexyl)piperidine-1-carbothioamide
CID 88559676
1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea
CID 177228186
8-(hydroxyamino)octan-2-one
CID 89395522
13-(methylamino)tridecan-2-one
CID 23382037
ethane;N-(6-oxoheptyl)butanamide
CID 143878068
N,N'-bis(6-oxoheptyl)hexanediamide;butane;ethane
CID 145408136
2-ethyl-N-(6-oxoheptyl)butanamide
CID 130267698
N-(10-oxoundecyl)dodecanamide
CID 171771299

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-oxohexyl)thiourea?
The IUPAC name of 1,3-bis(5-oxohexyl)thiourea (CID 56598326) is 1,3-bis(5-oxohexyl)thiourea.
What is the SMILES notation for 1,3-bis(5-oxohexyl)thiourea?
The canonical SMILES for 1,3-bis(5-oxohexyl)thiourea is CC(=O)CCCCNC(=S)NCCCCC(C)=O.
What is the InChIKey of 1,3-bis(5-oxohexyl)thiourea?
The InChIKey is KWHKLHQBNREGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-11(16)7-3-5-9-14-13(18)15-10-6-4-8-12(2)17/h3-10H2,1-2H3,(H2,14,15,18).
What are the key properties of 1,3-bis(5-oxohexyl)thiourea?
1,3-bis(5-oxohexyl)thiourea has a molecular weight of 272.41 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-oxohexyl)thiourea is sourced from PubChem (CID 56598326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).