1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea

C11H22N2OS — CID 75416035

IUPAC1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCCC(C)N(C)C(=S)NCC1CCCO1
InChIInChI=1S/C11H22N2OS/c1-4-9(2)13(3)11(15)12-8-10-6-5-7-14-10/h9-10H,4-8H2,1-3H3,(H,12,15)
InChIKeyFKLDLVJBZLORPY-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.77
Rot. Bonds4

About 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea

1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 75416035) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea
PubChem CID75416035
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCCC(C)N(C)C(=S)NCC1CCCO1
InChIInChI=1S/C11H22N2OS/c1-4-9(2)13(3)11(15)12-8-10-6-5-7-14-10/h9-10H,4-8H2,1-3H3,(H,12,15)
InChIKeyFKLDLVJBZLORPY-UHFFFAOYSA-N
XLogP1.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea (CID 75416035) is 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea is CCC(C)N(C)C(=S)NCC1CCCO1.
What is the InChIKey of 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FKLDLVJBZLORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-4-9(2)13(3)11(15)12-8-10-6-5-7-14-10/h9-10H,4-8H2,1-3H3,(H,12,15).
What are the key properties of 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea?
1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 230.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-methyl-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 75416035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).