N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide

C20H22ClN3OS — CID 5252779

IUPACN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1C
InChIInChI=1S/C20H22ClN3OS/c1-13-8-9-15(12-14(13)2)19(25)23-20(26)22-17-7-5-6-16(21)18(17)24-10-3-4-11-24/h5-9,12H,3-4,10-11H2,1-2H3,(H2,22,23,25,26)
InChIKeyHTRKFCRJNOYJTQ-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.68
Rot. Bonds3

About N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide

N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 5252779) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
PubChem CID5252779
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC NameN-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1C
InChIInChI=1S/C20H22ClN3OS/c1-13-8-9-15(12-14(13)2)19(25)23-20(26)22-17-7-5-6-16(21)18(17)24-10-3-4-11-24/h5-9,12H,3-4,10-11H2,1-2H3,(H2,22,23,25,26)
InChIKeyHTRKFCRJNOYJTQ-UHFFFAOYSA-N
XLogP4.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 17091981
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
CID 2219034
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4566183
4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17129134

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide (CID 5252779) is N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc1C.
What is the InChIKey of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is HTRKFCRJNOYJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-13-8-9-15(12-14(13)2)19(25)23-20(26)22-17-7-5-6-16(21)18(17)24-10-3-4-11-24/h5-9,12H,3-4,10-11H2,1-2H3,(H2,22,23,25,26).
What are the key properties of N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 387.94 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 5252779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).