1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

C21H25FN2S — CID 100757469

IUPAC1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)cc1C
InChIInChI=1S/C21H25FN2S/c1-15-5-10-19(13-16(15)2)24-20(25)23-14-21(11-3-4-12-21)17-6-8-18(22)9-7-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyDFZWCDPLYOTBAR-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.24
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100757469) has the molecular formula C21H25FN2S and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
PubChem CID100757469
Molecular FormulaC21H25FN2S
Molecular Weight356.51 g/mol
Exact Mass356.17
IUPAC Name1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)cc1C
InChIInChI=1S/C21H25FN2S/c1-15-5-10-19(13-16(15)2)24-20(25)23-14-21(11-3-4-12-21)17-6-8-18(22)9-7-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyDFZWCDPLYOTBAR-UHFFFAOYSA-N
XLogP5.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.24
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-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757582
1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757628
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100757700
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100789103
1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea
CID 7944061
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 60555754
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100789080
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 133178914
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788935
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788870
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787143

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (CID 100757469) is 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is Cc1ccc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The InChIKey is DFZWCDPLYOTBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2S/c1-15-5-10-19(13-16(15)2)24-20(25)23-14-21(11-3-4-12-21)17-6-8-18(22)9-7-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 356.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100757469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).