1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea

C21H36N2O4S — CID 11429856

IUPAC1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
SMILESCC(C)(CCCNC(=S)NCCCC(C)(C)C1COC(=O)C1)C1COC(=O)C1
InChIInChI=1S/C21H36N2O4S/c1-20(2,15-11-17(24)26-13-15)7-5-9-22-19(28)23-10-6-8-21(3,4)16-12-18(25)27-14-16/h15-16H,5-14H2,1-4H3,(H2,22,23,28)
InChIKeyGLWKVGGQTQRTMA-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.19
Rot. Bonds10

About 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea

1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea (PubChem CID 11429856) has the molecular formula C21H36N2O4S and a molecular weight of 412.60 g/mol. Its IUPAC name is 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea.

Molecular Properties

Compound Name1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
PubChem CID11429856
Molecular FormulaC21H36N2O4S
Molecular Weight412.60 g/mol
Exact Mass412.24
IUPAC Name1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
SMILESCC(C)(CCCNC(=S)NCCCC(C)(C)C1COC(=O)C1)C1COC(=O)C1
InChIInChI=1S/C21H36N2O4S/c1-20(2,15-11-17(24)26-13-15)7-5-9-22-19(28)23-10-6-8-21(3,4)16-12-18(25)27-14-16/h15-16H,5-14H2,1-4H3,(H2,22,23,28)
InChIKeyGLWKVGGQTQRTMA-UHFFFAOYSA-N
XLogP3.19
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,3-Bis[4-methyl-4-(5-oxooxolan-2-yl)pentyl]thiourea
CID 11212104
1,3-Bis[4-methyl-4-(2-oxooxolan-3-yl)pentyl]thiourea
CID 11384392
1,1-Bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
CID 91232574
1-(6-Hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
CID 11560099

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea?
The IUPAC name of 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea (CID 11429856) is 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea.
What is the SMILES notation for 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea?
The canonical SMILES for 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea is CC(C)(CCCNC(=S)NCCCC(C)(C)C1COC(=O)C1)C1COC(=O)C1.
What is the InChIKey of 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea?
The InChIKey is GLWKVGGQTQRTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4S/c1-20(2,15-11-17(24)26-13-15)7-5-9-22-19(28)23-10-6-8-21(3,4)16-12-18(25)27-14-16/h15-16H,5-14H2,1-4H3,(H2,22,23,28).
What are the key properties of 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea?
1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea has a molecular weight of 412.60 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea is sourced from PubChem (CID 11429856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).