1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea

C18H21FN2S — CID 9098097

IUPAC1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea
SMILESCCNC(=S)N[C@H](c1ccc(CC)cc1)c1cccc(F)c1
InChIInChI=1S/C18H21FN2S/c1-3-13-8-10-14(11-9-13)17(21-18(22)20-4-2)15-6-5-7-16(19)12-15/h5-12,17H,3-4H2,1-2H3,(H2,20,21,22)/t17-/m1/s1
InChIKeyNBKPJSWTZQVNOQ-QGZVFWFLSA-N
MW316.45 g/mol
LogP3.96
Rot. Bonds5

About 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea

1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea (PubChem CID 9098097) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea
PubChem CID9098097
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Name1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea
SMILESCCNC(=S)N[C@H](c1ccc(CC)cc1)c1cccc(F)c1
InChIInChI=1S/C18H21FN2S/c1-3-13-8-10-14(11-9-13)17(21-18(22)20-4-2)15-6-5-7-16(19)12-15/h5-12,17H,3-4H2,1-2H3,(H2,20,21,22)/t17-/m1/s1
InChIKeyNBKPJSWTZQVNOQ-QGZVFWFLSA-N
XLogP3.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[1-(3-fluorophenyl)ethyl]thiourea
CID 115570647
(2S)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]propanamide
CID 8830029
1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide
CID 16960203
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16600799
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 47009485
N-[(4-bromophenyl)-(3-fluorophenyl)methyl]ethanamine
CID 43488690
(2R)-N-cyclopropyl-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]propanamide
CID 8829973
N-(4-acetamidophenyl)-2-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide
CID 8719979
N-(tert-butylcarbamoyl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide
CID 8720043
N-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]ethanamine
CID 43492851
1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide
CID 26192842

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea (CID 9098097) is 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea is CCNC(=S)N[C@H](c1ccc(CC)cc1)c1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea?
The InChIKey is NBKPJSWTZQVNOQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-3-13-8-10-14(11-9-13)17(21-18(22)20-4-2)15-6-5-7-16(19)12-15/h5-12,17H,3-4H2,1-2H3,(H2,20,21,22)/t17-/m1/s1.
What are the key properties of 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea?
1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea has a molecular weight of 316.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 9098097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).