4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide

C14H16N2OS — CID 81276396

IUPAC4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)Cc2ccoc2)ccc1C(N)=S
InChIInChI=1S/C14H16N2OS/c1-10-7-12(3-4-13(10)14(15)18)16(2)8-11-5-6-17-9-11/h3-7,9H,8H2,1-2H3,(H2,15,18)
InChIKeyOUXOBNKBOGPUDE-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.86
Rot. Bonds4

About 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide

4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide (PubChem CID 81276396) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide
PubChem CID81276396
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(C)Cc2ccoc2)ccc1C(N)=S
InChIInChI=1S/C14H16N2OS/c1-10-7-12(3-4-13(10)14(15)18)16(2)8-11-5-6-17-9-11/h3-7,9H,8H2,1-2H3,(H2,15,18)
InChIKeyOUXOBNKBOGPUDE-UHFFFAOYSA-N
XLogP2.86
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide (CID 81276396) is 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide is Cc1cc(N(C)Cc2ccoc2)ccc1C(N)=S.
What is the InChIKey of 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is OUXOBNKBOGPUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10-7-12(3-4-13(10)14(15)18)16(2)8-11-5-6-17-9-11/h3-7,9H,8H2,1-2H3,(H2,15,18).
What are the key properties of 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide?
4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 260.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81276396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).