2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide

C20H23N3O2S — CID 23740687

IUPAC2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H23N3O2S/c1-15-4-10-18(11-5-15)25-14-19(24)22-20(26)21-16-6-8-17(9-7-16)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3,(H2,21,22,24,26)
InChIKeyBGIPEPDOLCJHIL-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.49
Rot. Bonds5

About 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide

2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide (PubChem CID 23740687) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
PubChem CID23740687
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C20H23N3O2S/c1-15-4-10-18(11-5-15)25-14-19(24)22-20(26)21-16-6-8-17(9-7-16)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3,(H2,21,22,24,26)
InChIKeyBGIPEPDOLCJHIL-UHFFFAOYSA-N
XLogP3.49
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
2-(4-methylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3511248
2-(4-methylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
CID 4503314
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
2-(4-bromophenoxy)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 4306052
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 17115946
2-(4-methylphenoxy)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide;hydrochloride
CID 163326658
2-(4-methylphenoxy)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]acetamide
CID 112502701
2-(4-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 822273
4-phenoxy-N-[(4-piperidin-1-ylphenyl)carbamothioyl]butanamide
CID 19188430
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 110362026

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide (CID 23740687) is 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
The InChIKey is BGIPEPDOLCJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15-4-10-18(11-5-15)25-14-19(24)22-20(26)21-16-6-8-17(9-7-16)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3,(H2,21,22,24,26).
What are the key properties of 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide?
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 23740687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).