1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea

C20H23FN2S — CID 17376955

IUPAC1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C20H23FN2S/c1-14(2)17-8-4-6-10-19(17)22-20(24)23(16-11-12-16)13-15-7-3-5-9-18(15)21/h3-10,14,16H,11-13H2,1-2H3,(H,22,24)
InChIKeyPUSOTCFYKWAYFY-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.31
Rot. Bonds5

About 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea

1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 17376955) has the molecular formula C20H23FN2S and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea
PubChem CID17376955
Molecular FormulaC20H23FN2S
Molecular Weight342.48 g/mol
Exact Mass342.16
IUPAC Name1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C20H23FN2S/c1-14(2)17-8-4-6-10-19(17)22-20(24)23(16-11-12-16)13-15-7-3-5-9-18(15)21/h3-10,14,16H,11-13H2,1-2H3,(H,22,24)
InChIKeyPUSOTCFYKWAYFY-UHFFFAOYSA-N
XLogP5.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.31
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-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17132989
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(4-phenylphenyl)thiourea
CID 3478591
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8977816
(2S)-2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methylbutanamide
CID 61162931
1-N-[(2-fluorophenyl)methyl]-4-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109047196
2-(aminomethyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-methylbutanamide
CID 65229877
2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92695641
N-(2-butan-2-ylphenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 4879414
1-N,4-N-dicyclopropyl-1-N,4-N-bis[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 134013706
N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 60666172
2-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)pyrimidine-5-carboxamide
CID 109257062

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea (CID 17376955) is 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is PUSOTCFYKWAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2S/c1-14(2)17-8-4-6-10-19(17)22-20(24)23(16-11-12-16)13-15-7-3-5-9-18(15)21/h3-10,14,16H,11-13H2,1-2H3,(H,22,24).
What are the key properties of 1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea?
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 342.48 g/mol, XLogP of 5.31, 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-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 17376955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).