1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea

C13H23N3OS — CID 23452145

IUPAC1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea
SMILESCNC(=S)NCCCCc1ccc(CN(C)C)o1
InChIInChI=1S/C13H23N3OS/c1-14-13(18)15-9-5-4-6-11-7-8-12(17-11)10-16(2)3/h7-8H,4-6,9-10H2,1-3H3,(H2,14,15,18)
InChIKeyQMIBCZOZYCMLKY-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.76
Rot. Bonds7

About 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea

1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea (PubChem CID 23452145) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea
PubChem CID23452145
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea
SMILESCNC(=S)NCCCCc1ccc(CN(C)C)o1
InChIInChI=1S/C13H23N3OS/c1-14-13(18)15-9-5-4-6-11-7-8-12(17-11)10-16(2)3/h7-8H,4-6,9-10H2,1-3H3,(H2,14,15,18)
InChIKeyQMIBCZOZYCMLKY-UHFFFAOYSA-N
XLogP1.76
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea (CID 23452145) is 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea is CNC(=S)NCCCCc1ccc(CN(C)C)o1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea?
The InChIKey is QMIBCZOZYCMLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-14-13(18)15-9-5-4-6-11-7-8-12(17-11)10-16(2)3/h7-8H,4-6,9-10H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea?
1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea has a molecular weight of 269.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea is sourced from PubChem (CID 23452145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).