3-butyl-1-methyl-1-(oxolan-3-yl)thiourea

C10H20N2OS — CID 115617017

IUPAC3-butyl-1-methyl-1-(oxolan-3-yl)thiourea
SMILESCCCCNC(=S)N(C)C1CCOC1
InChIInChI=1S/C10H20N2OS/c1-3-4-6-11-10(14)12(2)9-5-7-13-8-9/h9H,3-8H2,1-2H3,(H,11,14)
InChIKeyNBIUXVJRMFFPCQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.38
Rot. Bonds4

About 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea

3-butyl-1-methyl-1-(oxolan-3-yl)thiourea (PubChem CID 115617017) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(oxolan-3-yl)thiourea
PubChem CID115617017
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-butyl-1-methyl-1-(oxolan-3-yl)thiourea
SMILESCCCCNC(=S)N(C)C1CCOC1
InChIInChI=1S/C10H20N2OS/c1-3-4-6-11-10(14)12(2)9-5-7-13-8-9/h9H,3-8H2,1-2H3,(H,11,14)
InChIKeyNBIUXVJRMFFPCQ-UHFFFAOYSA-N
XLogP1.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea?
The IUPAC name of 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea (CID 115617017) is 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea.
What is the SMILES notation for 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea?
The canonical SMILES for 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea is CCCCNC(=S)N(C)C1CCOC1.
What is the InChIKey of 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea?
The InChIKey is NBIUXVJRMFFPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-3-4-6-11-10(14)12(2)9-5-7-13-8-9/h9H,3-8H2,1-2H3,(H,11,14).
What are the key properties of 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea?
3-butyl-1-methyl-1-(oxolan-3-yl)thiourea has a molecular weight of 216.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-(oxolan-3-yl)thiourea is sourced from PubChem (CID 115617017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).