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

C21H27N3S — CID 100725293

IUPAC1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H27N3S/c1-3-17-6-10-19(11-7-17)23-21(25)22-16(2)18-8-12-20(13-9-18)24-14-4-5-15-24/h6-13,16H,3-5,14-15H2,1-2H3,(H2,22,23,25)/t16-/m1/s1
InChIKeyVBDBJUKSYMNVNS-MRXNPFEDSA-N
MW353.54 g/mol
LogP4.90
Rot. Bonds5

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

1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100725293) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
PubChem CID100725293
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H27N3S/c1-3-17-6-10-19(11-7-17)23-21(25)22-16(2)18-8-12-20(13-9-18)24-14-4-5-15-24/h6-13,16H,3-5,14-15H2,1-2H3,(H2,22,23,25)/t16-/m1/s1
InChIKeyVBDBJUKSYMNVNS-MRXNPFEDSA-N
XLogP4.90
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.90
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-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728
1-(3,4-dimethoxyphenyl)-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725274
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715468

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (CID 100725293) is 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is CCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is VBDBJUKSYMNVNS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3S/c1-3-17-6-10-19(11-7-17)23-21(25)22-16(2)18-8-12-20(13-9-18)24-14-4-5-15-24/h6-13,16H,3-5,14-15H2,1-2H3,(H2,22,23,25)/t16-/m1/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 353.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100725293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).