1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea

C19H21ClFN3S — CID 100725531

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H21ClFN3S/c1-13(14-4-7-16(8-5-14)24-10-2-3-11-24)22-19(25)23-15-6-9-18(21)17(20)12-15/h4-9,12-13H,2-3,10-11H2,1H3,(H2,22,23,25)/t13-/m1/s1
InChIKeyAUDHYEUNNXUJPP-CYBMUJFWSA-N
MW377.92 g/mol
LogP5.13
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100725531) has the molecular formula C19H21ClFN3S and a molecular weight of 377.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
PubChem CID100725531
Molecular FormulaC19H21ClFN3S
Molecular Weight377.92 g/mol
Exact Mass377.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H21ClFN3S/c1-13(14-4-7-16(8-5-14)24-10-2-3-11-24)22-19(25)23-15-6-9-18(21)17(20)12-15/h4-9,12-13H,2-3,10-11H2,1H3,(H2,22,23,25)/t13-/m1/s1
InChIKeyAUDHYEUNNXUJPP-CYBMUJFWSA-N
XLogP5.13
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.92
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715468
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-(3,4-dimethoxyphenyl)-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725274
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (CID 100725531) is 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is C[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is AUDHYEUNNXUJPP-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClFN3S/c1-13(14-4-7-16(8-5-14)24-10-2-3-11-24)22-19(25)23-15-6-9-18(21)17(20)12-15/h4-9,12-13H,2-3,10-11H2,1H3,(H2,22,23,25)/t13-/m1/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 377.92 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100725531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).