3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea

C11H18N2OS — CID 115590143

IUPAC3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)Cc1ccoc1
InChIInChI=1S/C11H18N2OS/c1-3-4-6-12-11(15)13(2)8-10-5-7-14-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,15)
InChIKeyLCRCXZGUCFYUFN-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.39
Rot. Bonds5

About 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea

3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea (PubChem CID 115590143) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea
PubChem CID115590143
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea
SMILESCCCCNC(=S)N(C)Cc1ccoc1
InChIInChI=1S/C11H18N2OS/c1-3-4-6-12-11(15)13(2)8-10-5-7-14-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,15)
InChIKeyLCRCXZGUCFYUFN-UHFFFAOYSA-N
XLogP2.39
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.39
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-(furan-3-ylmethyl)-1-methylthiourea?
The IUPAC name of 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea (CID 115590143) is 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea?
The canonical SMILES for 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea is CCCCNC(=S)N(C)Cc1ccoc1.
What is the InChIKey of 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea?
The InChIKey is LCRCXZGUCFYUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-4-6-12-11(15)13(2)8-10-5-7-14-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,15).
What are the key properties of 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea?
3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea has a molecular weight of 226.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea is sourced from PubChem (CID 115590143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).