3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

C15H18N2OS2 — CID 8787213

IUPAC3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)NCc2ccco2)cc1
InChIInChI=1S/C15H18N2OS2/c1-17(11-12-5-7-14(20-2)8-6-12)15(19)16-10-13-4-3-9-18-13/h3-9H,10-11H2,1-2H3,(H,16,19)
InChIKeyVGGTYMPQZYAPDM-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.51
Rot. Bonds5

About 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (PubChem CID 8787213) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
PubChem CID8787213
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)NCc2ccco2)cc1
InChIInChI=1S/C15H18N2OS2/c1-17(11-12-5-7-14(20-2)8-6-12)15(19)16-10-13-4-3-9-18-13/h3-9H,10-11H2,1-2H3,(H,16,19)
InChIKeyVGGTYMPQZYAPDM-UHFFFAOYSA-N
XLogP3.51
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 2444352
1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 8786011
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111299214
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787224
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787196
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
1,3-dibenzyl-1-methylthiourea
CID 3811555
2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111307329

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The IUPAC name of 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (CID 8787213) is 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is CSc1ccc(CN(C)C(=S)NCc2ccco2)cc1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The InChIKey is VGGTYMPQZYAPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-17(11-12-5-7-14(20-2)8-6-12)15(19)16-10-13-4-3-9-18-13/h3-9H,10-11H2,1-2H3,(H,16,19).
What are the key properties of 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea has a molecular weight of 306.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is sourced from PubChem (CID 8787213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).