1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea

C23H21FN2S — CID 3478591

IUPAC1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea
SMILESFc1ccccc1CN(C(=S)Nc1ccc(-c2ccccc2)cc1)C1CC1
InChIInChI=1S/C23H21FN2S/c24-22-9-5-4-8-19(22)16-26(21-14-15-21)23(27)25-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,21H,14-16H2,(H,25,27)
InChIKeyAAQQIUVVIUYDJE-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.85
Rot. Bonds5

About 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea

1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea (PubChem CID 3478591) has the molecular formula C23H21FN2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea
PubChem CID3478591
Molecular FormulaC23H21FN2S
Molecular Weight376.50 g/mol
Exact Mass376.14
IUPAC Name1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea
SMILESFc1ccccc1CN(C(=S)Nc1ccc(-c2ccccc2)cc1)C1CC1
InChIInChI=1S/C23H21FN2S/c24-22-9-5-4-8-19(22)16-26(21-14-15-21)23(27)25-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,21H,14-16H2,(H,25,27)
InChIKeyAAQQIUVVIUYDJE-UHFFFAOYSA-N
XLogP5.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 8017324
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea
CID 17376955
1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17132989
1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507885
1-N,4-N-dicyclopropyl-1-N,4-N-bis[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 134013706
1-cyclopentyl-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 3369865
1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea
CID 4911755
2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]-N-phenylbenzamide
CID 9018501
2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 119272337
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 60666172
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-phenylsulfanylacetamide
CID 78810506

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea?
The IUPAC name of 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea (CID 3478591) is 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea.
What is the SMILES notation for 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea?
The canonical SMILES for 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea is Fc1ccccc1CN(C(=S)Nc1ccc(-c2ccccc2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea?
The InChIKey is AAQQIUVVIUYDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2S/c24-22-9-5-4-8-19(22)16-26(21-14-15-21)23(27)25-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,21H,14-16H2,(H,25,27).
What are the key properties of 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea?
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea has a molecular weight of 376.50 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea is sourced from PubChem (CID 3478591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).