1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea

C20H22F2N2O2S — CID 100769470

IUPAC1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea
SMILESCOc1ccc(C2(NC(=S)Nc3ccc(F)c(F)c3)CCCC2)cc1OC
InChIInChI=1S/C20H22F2N2O2S/c1-25-17-8-5-13(11-18(17)26-2)20(9-3-4-10-20)24-19(27)23-14-6-7-15(21)16(22)12-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,23,24,27)
InChIKeyNZIKPNSKPIVPHZ-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.74
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea

1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea (PubChem CID 100769470) has the molecular formula C20H22F2N2O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea
PubChem CID100769470
Molecular FormulaC20H22F2N2O2S
Molecular Weight392.47 g/mol
Exact Mass392.14
IUPAC Name1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea
SMILESCOc1ccc(C2(NC(=S)Nc3ccc(F)c(F)c3)CCCC2)cc1OC
InChIInChI=1S/C20H22F2N2O2S/c1-25-17-8-5-13(11-18(17)26-2)20(9-3-4-10-20)24-19(27)23-14-6-7-15(21)16(22)12-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,23,24,27)
InChIKeyNZIKPNSKPIVPHZ-UHFFFAOYSA-N
XLogP4.74
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-(4-methoxyphenyl)thiourea
CID 100766167
1-[1-(3,4-dimethoxyphenyl)cyclopentyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100771765
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643
1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100768468
1-[1-(3,4-dimethoxyphenyl)cyclopropyl]-3-(3-fluorophenyl)urea
CID 113215891
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100703541
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766554
1-(3-fluoro-4-methoxyphenyl)-N-methylcyclobutan-1-amine
CID 83688403
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea (CID 100769470) is 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea is COc1ccc(C2(NC(=S)Nc3ccc(F)c(F)c3)CCCC2)cc1OC.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea?
The InChIKey is NZIKPNSKPIVPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2S/c1-25-17-8-5-13(11-18(17)26-2)20(9-3-4-10-20)24-19(27)23-14-6-7-15(21)16(22)12-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea?
1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea has a molecular weight of 392.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)cyclopentyl]thiourea is sourced from PubChem (CID 100769470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).