N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide

C19H22N2S — CID 5066128

IUPACN-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1
InChIInChI=1S/C19H22N2S/c1-2-15-7-6-10-18(13-15)20-19(22)21-12-11-17(14-21)16-8-4-3-5-9-16/h3-10,13,17H,2,11-12,14H2,1H3,(H,20,22)
InChIKeyPZVSELRBAXGMPQ-UHFFFAOYSA-N
MW310.47 g/mol
LogP4.44
Rot. Bonds3

About N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide

N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 5066128) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
PubChem CID5066128
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC NameN-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1
InChIInChI=1S/C19H22N2S/c1-2-15-7-6-10-18(13-15)20-19(22)21-12-11-17(14-21)16-8-4-3-5-9-16/h3-10,13,17H,2,11-12,14H2,1H3,(H,20,22)
InChIKeyPZVSELRBAXGMPQ-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.44
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

Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(alpha-naphthyl)-4,4,6-trimethyl-
CID 704287
Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1,3-Bis(o-tolyl)thiourea
CID 688028
3,4-Dihydro-4,4,6-trimethyl-1-(3-methylphenyl)-2(1H)-pyrimidinethione
CID 748441
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(beta-naphthyl)-4,4,6-trimethyl-
CID 690234
N,N'-Bis(4-methylphenyl)thiourea
CID 688021
1-(4-Aminophenyl)-4-phenyl-1H-imidazole-2-thiol
CID 853539
1-Benzyl-3-phenyl-2-thiourea
CID 668300

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide (CID 5066128) is N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide is CCc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1.
What is the InChIKey of N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is PZVSELRBAXGMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-2-15-7-6-10-18(13-15)20-19(22)21-12-11-17(14-21)16-8-4-3-5-9-16/h3-10,13,17H,2,11-12,14H2,1H3,(H,20,22).
What are the key properties of N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 310.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 5066128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).