1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea

C19H16ClFN2OS — CID 9215880

IUPAC1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C19H16ClFN2OS/c1-23(19(25)22-16-8-6-15(21)7-9-16)12-17-10-11-18(24-17)13-2-4-14(20)5-3-13/h2-11H,12H2,1H3,(H,22,25)
InChIKeyYISJGRBGPJPCHY-UHFFFAOYSA-N
MW374.87 g/mol
LogP5.57
Rot. Bonds4

About 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea (PubChem CID 9215880) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
PubChem CID9215880
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C19H16ClFN2OS/c1-23(19(25)22-16-8-6-15(21)7-9-16)12-17-10-11-18(24-17)13-2-4-14(20)5-3-13/h2-11H,12H2,1H3,(H,22,25)
InChIKeyYISJGRBGPJPCHY-UHFFFAOYSA-N
XLogP5.57
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea
CID 17275685
1-[5-(4-chlorophenyl)furan-2-yl]-N,N-dimethylmethanamine;hydrochloride
CID 131862742
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
N-(4-chlorophenyl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 18871483
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4-fluorobenzamide
CID 54858020
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772515
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methylprop-2-yn-1-amine
CID 21388068
2-[[5-(4-fluorophenyl)furan-2-yl]methyl-methylamino]propanoic acid
CID 122036744
3-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylthiourea
CID 8676775
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
2-[(4-chlorophenyl)carbamothioyl-methylamino]-N-(4-methylphenyl)acetamide
CID 8742338

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea?
The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea (CID 9215880) is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea is CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea?
The InChIKey is YISJGRBGPJPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-23(19(25)22-16-8-6-15(21)7-9-16)12-17-10-11-18(24-17)13-2-4-14(20)5-3-13/h2-11H,12H2,1H3,(H,22,25).
What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea?
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea has a molecular weight of 374.87 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-fluorophenyl)-1-methylthiourea is sourced from PubChem (CID 9215880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).