1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea

C8H16N2OS — CID 43384752

IUPAC1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCN(C)C(=S)NCC1CCCO1
InChIInChI=1S/C8H16N2OS/c1-10(2)8(12)9-6-7-4-3-5-11-7/h7H,3-6H2,1-2H3,(H,9,12)
InChIKeyVFWLXVXXIRLIDK-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.60
Rot. Bonds2

About 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea

1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 43384752) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea
PubChem CID43384752
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCN(C)C(=S)NCC1CCCO1
InChIInChI=1S/C8H16N2OS/c1-10(2)8(12)9-6-7-4-3-5-11-7/h7H,3-6H2,1-2H3,(H,9,12)
InChIKeyVFWLXVXXIRLIDK-UHFFFAOYSA-N
XLogP0.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.60
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 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea (CID 43384752) is 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea is CN(C)C(=S)NCC1CCCO1.
What is the InChIKey of 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VFWLXVXXIRLIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-10(2)8(12)9-6-7-4-3-5-11-7/h7H,3-6H2,1-2H3,(H,9,12).
What are the key properties of 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea?
1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 188.30 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 43384752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).