1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea

C20H38N2O3S — CID 11560099

IUPAC1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
SMILESCC(CO)C(C)(C)CCCNC(=S)NCCCC(C)(C)C1COC(=O)C1
InChIInChI=1S/C20H38N2O3S/c1-15(13-23)19(2,3)8-6-10-21-18(26)22-11-7-9-20(4,5)16-12-17(24)25-14-16/h15-16,23H,6-14H2,1-5H3,(H2,21,22,26)
InChIKeyRKXZUANYBBGKOE-UHFFFAOYSA-N
MW386.60 g/mol
LogP3.25
Rot. Bonds11

About 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea

1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea (PubChem CID 11560099) has the molecular formula C20H38N2O3S and a molecular weight of 386.60 g/mol. Its IUPAC name is 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea.

Molecular Properties

Compound Name1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
PubChem CID11560099
Molecular FormulaC20H38N2O3S
Molecular Weight386.60 g/mol
Exact Mass386.26
IUPAC Name1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea
SMILESCC(CO)C(C)(C)CCCNC(=S)NCCCC(C)(C)C1COC(=O)C1
InChIInChI=1S/C20H38N2O3S/c1-15(13-23)19(2,3)8-6-10-21-18(26)22-11-7-9-20(4,5)16-12-17(24)25-14-16/h15-16,23H,6-14H2,1-5H3,(H2,21,22,26)
InChIKeyRKXZUANYBBGKOE-UHFFFAOYSA-N
XLogP3.25
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea?
The IUPAC name of 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea (CID 11560099) is 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea.
What is the SMILES notation for 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea?
The canonical SMILES for 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea is CC(CO)C(C)(C)CCCNC(=S)NCCCC(C)(C)C1COC(=O)C1.
What is the InChIKey of 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea?
The InChIKey is RKXZUANYBBGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3S/c1-15(13-23)19(2,3)8-6-10-21-18(26)22-11-7-9-20(4,5)16-12-17(24)25-14-16/h15-16,23H,6-14H2,1-5H3,(H2,21,22,26).
What are the key properties of 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea?
1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea has a molecular weight of 386.60 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-4,4,5-trimethylhexyl)-3-[4-methyl-4-(5-oxooxolan-3-yl)pentyl]thiourea is sourced from PubChem (CID 11560099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).