1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea

C16H22N4OS2 — CID 163670813

IUPAC1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
SMILESCc1cc(C)c(NC(=S)NCc2ccco2)c(C)c1.NC(N)=S
InChIInChI=1S/C15H18N2OS.CH4N2S/c1-10-7-11(2)14(12(3)8-10)17-15(19)16-9-13-5-4-6-18-13;2-1(3)4/h4-8H,9H2,1-3H3,(H2,16,17,19);(H4,2,3,4)
InChIKeyJCJCFJISOQJSST-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.88
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea

1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea (PubChem CID 163670813) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
PubChem CID163670813
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
SMILESCc1cc(C)c(NC(=S)NCc2ccco2)c(C)c1.NC(N)=S
InChIInChI=1S/C15H18N2OS.CH4N2S/c1-10-7-11(2)14(12(3)8-10)17-15(19)16-9-13-5-4-6-18-13;2-1(3)4/h4-8H,9H2,1-3H3,(H2,16,17,19);(H4,2,3,4)
InChIKeyJCJCFJISOQJSST-UHFFFAOYSA-N
XLogP2.88
TPSA89.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3857332
1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3275137
1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
CID 8654191
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641
1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826690
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
CID 108961418
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
1-(2,5-dimethylphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100755959
1-(furan-2-ylmethyl)-3-(2-propoxyphenyl)thiourea
CID 8683725
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19342457

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea (CID 163670813) is 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea is Cc1cc(C)c(NC(=S)NCc2ccco2)c(C)c1.NC(N)=S.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea?
The InChIKey is JCJCFJISOQJSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS.CH4N2S/c1-10-7-11(2)14(12(3)8-10)17-15(19)16-9-13-5-4-6-18-13;2-1(3)4/h4-8H,9H2,1-3H3,(H2,16,17,19);(H4,2,3,4).
What are the key properties of 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea?
1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea has a molecular weight of 350.51 g/mol, XLogP of 2.88, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea is sourced from PubChem (CID 163670813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).