N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide

C13H18N2OS — CID 7942188

IUPACN-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-2-16-12-7-5-11(6-8-12)14-13(17)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,14,17)
InChIKeyZCYYSTFLKQOBEQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.88
Rot. Bonds3

About N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide

N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 7942188) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID7942188
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H18N2OS/c1-2-16-12-7-5-11(6-8-12)14-13(17)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,14,17)
InChIKeyZCYYSTFLKQOBEQ-UHFFFAOYSA-N
XLogP2.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dulcin
CID 9013
Isoxyl
CID 3001386
Etocarlide
CID 667483
Thiambutosine
CID 3002003
4-Thioureidoanisole
CID 667549
N-(4-Methoxyphenyl)-N'-phenylthiourea
CID 686507
1,3-Bis(4-methoxyphenyl)thiourea
CID 706970
1-Piperidinecarboxamide, N-(4-methoxyphenyl)-
CID 200753
5-Ethoxy-2-mercaptobenzimidazole
CID 790793
1-Ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 888433
3-(4-Ethoxyphenyl)-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one
CID 704671
Cyanoethyl-4-phenetidine
CID 152647

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide (CID 7942188) is N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCCC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is ZCYYSTFLKQOBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-16-12-7-5-11(6-8-12)14-13(17)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3,(H,14,17).
What are the key properties of N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide?
N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 7942188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).