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

5-[2,12-dimethyl-7-oxo-12-(5-oxooxolan-3-yl)tridecan-2-yl]oxolan-2-one
CID 68581784
(4R)-4-(3-hydroxypentan-3-yl)oxolan-2-one
CID 102487996
1-[2-(4-oxooxetan-2-yl)ethyl]-3-[3-[2-(4-oxooxetan-2-yl)ethylcarbamothioylamino]propyl]thiourea
CID 11668223
2-(4,9-dioxo-1,5-dioxonan-7-yl)-2-methylbutanoic acid
CID 129188360
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
4-[5-(5-hydroxyoxolan-3-yl)-2,5-dimethylhexan-2-yl]oxan-2-one
CID 138742562
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
4-(5-oxooxolan-3-yl)oxolan-2-one
CID 89449763
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
7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
CID 11431986
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid
CID 11290511

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).