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

C19H21N3O2S — CID 1345130

IUPAC4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-24-17-10-4-14(5-11-17)18(23)21-19(25)20-15-6-8-16(9-7-15)22-12-2-3-13-22/h4-11H,2-3,12-13H2,1H3,(H2,20,21,23,25)
InChIKeyPOMBFEXXWNZUBX-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.42
Rot. Bonds4

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

4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1345130) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1345130
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-24-17-10-4-14(5-11-17)18(23)21-19(25)20-15-6-8-16(9-7-15)22-12-2-3-13-22/h4-11H,2-3,12-13H2,1H3,(H2,20,21,23,25)
InChIKeyPOMBFEXXWNZUBX-UHFFFAOYSA-N
XLogP3.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.42
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

4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17334199
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116403
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 22778353
2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 17099800
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1345130) is 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is POMBFEXXWNZUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-24-17-10-4-14(5-11-17)18(23)21-19(25)20-15-6-8-16(9-7-15)22-12-2-3-13-22/h4-11H,2-3,12-13H2,1H3,(H2,20,21,23,25).
What are the key properties of 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 355.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1345130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).