1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea

C18H21FN2S — CID 17283315

IUPAC1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1ccc(C)c(C(C)NC(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN2S/c1-12-4-5-13(2)17(10-12)14(3)21-18(22)20-11-15-6-8-16(19)9-7-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22)
InChIKeyPTHJAJWSGGLIBE-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.17
Rot. Bonds4

About 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea

1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 17283315) has the molecular formula C18H21FN2S and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID17283315
Molecular FormulaC18H21FN2S
Molecular Weight316.44 g/mol
Exact Mass316.14
IUPAC Name1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1ccc(C)c(C(C)NC(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H21FN2S/c1-12-4-5-13(2)17(10-12)14(3)21-18(22)20-11-15-6-8-16(19)9-7-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22)
InChIKeyPTHJAJWSGGLIBE-UHFFFAOYSA-N
XLogP4.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea (CID 17283315) is 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea is Cc1ccc(C)c(C(C)NC(=S)NCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is PTHJAJWSGGLIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-12-4-5-13(2)17(10-12)14(3)21-18(22)20-11-15-6-8-16(19)9-7-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 316.44 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 17283315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).