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

C20H19FN2OS — CID 17388192

IUPAC1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C20H19FN2OS/c1-15-5-2-3-7-19(15)22-20(25)23(14-18-6-4-12-24-18)13-16-8-10-17(21)11-9-16/h2-12H,13-14H2,1H3,(H,22,25)
InChIKeyDHGJBPPIYDAOCM-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.13
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea (PubChem CID 17388192) has the molecular formula C20H19FN2OS and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
PubChem CID17388192
Molecular FormulaC20H19FN2OS
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC Name1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C20H19FN2OS/c1-15-5-2-3-7-19(15)22-20(25)23(14-18-6-4-12-24-18)13-16-8-10-17(21)11-9-16/h2-12H,13-14H2,1H3,(H,22,25)
InChIKeyDHGJBPPIYDAOCM-UHFFFAOYSA-N
XLogP5.13
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.13
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-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17371088
3-(2-fluorophenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 8727183
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679459
2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4171568
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 17369190
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 2444352

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea (CID 17388192) is 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1ccco1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea?
The InChIKey is DHGJBPPIYDAOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS/c1-15-5-2-3-7-19(15)22-20(25)23(14-18-6-4-12-24-18)13-16-8-10-17(21)11-9-16/h2-12H,13-14H2,1H3,(H,22,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea?
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea has a molecular weight of 354.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 17388192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).