3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide

C19H20ClN3O2S — CID 17204735

IUPAC3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C19H20ClN3O2S/c1-19(2,3)17(25)21-14-8-5-9-15(11-14)22-18(26)23-16(24)12-6-4-7-13(20)10-12/h4-11H,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyQXEFFPSIXSJHFJ-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.45
Rot. Bonds3

About 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide

3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17204735) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17204735
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C19H20ClN3O2S/c1-19(2,3)17(25)21-14-8-5-9-15(11-14)22-18(26)23-16(24)12-6-4-7-13(20)10-12/h4-11H,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyQXEFFPSIXSJHFJ-UHFFFAOYSA-N
XLogP4.45
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-(2,2-dimethylpropanoylamino)phenyl]benzamide
CID 17102477
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232103
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
CID 28639697
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17204777
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223177
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334108

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 17204735) is 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide is CC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is QXEFFPSIXSJHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-19(2,3)17(25)21-14-8-5-9-15(11-14)22-18(26)23-16(24)12-6-4-7-13(20)10-12/h4-11H,1-3H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 389.91 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17204735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).