5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide

C19H19Cl2N3O2S — CID 1333237

IUPAC5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3O2S/c1-26-17-7-4-12(20)10-14(17)18(25)23-19(27)22-13-5-6-16(15(21)11-13)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,23,25,27)
InChIKeyYUOOOYPBDNXBAT-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.73
Rot. Bonds4

About 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide

5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 1333237) has the molecular formula C19H19Cl2N3O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
PubChem CID1333237
Molecular FormulaC19H19Cl2N3O2S
Molecular Weight424.35 g/mol
Exact Mass423.06
IUPAC Name5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3O2S/c1-26-17-7-4-12(20)10-14(17)18(25)23-19(27)22-13-5-6-16(15(21)11-13)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,23,25,27)
InChIKeyYUOOOYPBDNXBAT-UHFFFAOYSA-N
XLogP4.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.73
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

5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 1007459
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 2006032
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17110249
5-chloro-N-[(3,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1121132
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318351
2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3961658

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide (CID 1333237) is 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is YUOOOYPBDNXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2S/c1-26-17-7-4-12(20)10-14(17)18(25)23-19(27)22-13-5-6-16(15(21)11-13)24-8-2-3-9-24/h4-7,10-11H,2-3,8-9H2,1H3,(H2,22,23,25,27).
What are the key properties of 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 424.35 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 1333237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).