3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

C19H17Cl2N3O3S — CID 54860189

IUPAC3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(C(=O)N2CCOCC2)ccc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2N3O3S/c20-14-3-1-2-12(10-14)17(25)23-19(28)22-16-11-13(4-5-15(16)21)18(26)24-6-8-27-9-7-24/h1-5,10-11H,6-9H2,(H2,22,23,25,28)
InChIKeyIKTJZGVUWHOXFX-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.59
Rot. Bonds3

About 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 54860189) has the molecular formula C19H17Cl2N3O3S and a molecular weight of 438.34 g/mol. Its IUPAC name is 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID54860189
Molecular FormulaC19H17Cl2N3O3S
Molecular Weight438.34 g/mol
Exact Mass437.04
IUPAC Name3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(C(=O)N2CCOCC2)ccc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2N3O3S/c20-14-3-1-2-12(10-14)17(25)23-19(28)22-16-11-13(4-5-15(16)21)18(26)24-6-8-27-9-7-24/h1-5,10-11H,6-9H2,(H2,22,23,25,28)
InChIKeyIKTJZGVUWHOXFX-UHFFFAOYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54860110
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54860175
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 54860206
N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859845
N-(2,5-dichlorophenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045546
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide
CID 54860166
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (CID 54860189) is 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(C(=O)N2CCOCC2)ccc1Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is IKTJZGVUWHOXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S/c20-14-3-1-2-12(10-14)17(25)23-19(28)22-16-11-13(4-5-15(16)21)18(26)24-6-8-27-9-7-24/h1-5,10-11H,6-9H2,(H2,22,23,25,28).
What are the key properties of 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 438.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54860189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).