N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide

C20H22ClN3O2S — CID 2206227

IUPACN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)c1
InChIInChI=1S/C20H22ClN3O2S/c1-13-9-14(2)11-15(10-13)19(25)23-20(27)22-16-3-4-18(17(21)12-16)24-5-7-26-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H2,22,23,25,27)
InChIKeyRPHSXOHXLOSSDI-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.92
Rot. Bonds3

About N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide

N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 2206227) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
PubChem CID2206227
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)c1
InChIInChI=1S/C20H22ClN3O2S/c1-13-9-14(2)11-15(10-13)19(25)23-20(27)22-16-3-4-18(17(21)12-16)24-5-7-26-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H2,22,23,25,27)
InChIKeyRPHSXOHXLOSSDI-UHFFFAOYSA-N
XLogP3.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.92
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

2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 823754
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918687
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1421804
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2910752
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17116190

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide (CID 2206227) is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)c1.
What is the InChIKey of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is RPHSXOHXLOSSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-13-9-14(2)11-15(10-13)19(25)23-20(27)22-16-3-4-18(17(21)12-16)24-5-7-26-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H2,22,23,25,27).
What are the key properties of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide?
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 403.94 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 2206227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).