4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C19H21N3OS — CID 21205662

IUPAC4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C19H21N3OS/c1-14-4-6-15(7-5-14)18(23)21-19(24)20-16-8-10-17(11-9-16)22-12-2-3-13-22/h4-11H,2-3,12-13H2,1H3,(H2,20,21,23,24)
InChIKeyBUZNMNWQYSDZFD-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.72
Rot. Bonds3

About 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 21205662) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID21205662
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C19H21N3OS/c1-14-4-6-15(7-5-14)18(23)21-19(24)20-16-8-10-17(11-9-16)22-12-2-3-13-22/h4-11H,2-3,12-13H2,1H3,(H2,20,21,23,24)
InChIKeyBUZNMNWQYSDZFD-UHFFFAOYSA-N
XLogP3.72
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3917677
N-[[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 6985411
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116403
2-(4-methylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 23740687
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 21205662) is 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is BUZNMNWQYSDZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-4-6-15(7-5-14)18(23)21-19(24)20-16-8-10-17(11-9-16)22-12-2-3-13-22/h4-11H,2-3,12-13H2,1H3,(H2,20,21,23,24).
What are the key properties of 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 339.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 21205662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).