N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

C22H24ClN3O3S — CID 54860175

IUPACN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-14(2)15-3-5-16(6-4-15)20(27)25-22(30)24-19-13-17(7-8-18(19)23)21(28)26-9-11-29-12-10-26/h3-8,13-14H,9-12H2,1-2H3,(H2,24,25,27,30)
InChIKeyHFHPKTQRZMXANO-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.06
Rot. Bonds4

About N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 54860175) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID54860175
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC NameN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-14(2)15-3-5-16(6-4-15)20(27)25-22(30)24-19-13-17(7-8-18(19)23)21(28)26-9-11-29-12-10-26/h3-8,13-14H,9-12H2,1-2H3,(H2,24,25,27,30)
InChIKeyHFHPKTQRZMXANO-UHFFFAOYSA-N
XLogP4.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.06
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

3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 54860189
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54860110
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 54860206
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191
2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide
CID 54860166
N-(2,5-dichlorophenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045546
N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859845
methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764144
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511
N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 28637846

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 54860175) is N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)cc1.
What is the InChIKey of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is HFHPKTQRZMXANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-14(2)15-3-5-16(6-4-15)20(27)25-22(30)24-19-13-17(7-8-18(19)23)21(28)26-9-11-29-12-10-26/h3-8,13-14H,9-12H2,1-2H3,(H2,24,25,27,30).
What are the key properties of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 445.97 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 54860175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).