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

C20H20ClN3O4S — CID 54860110

IUPACN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)c1
InChIInChI=1S/C20H20ClN3O4S/c1-27-15-4-2-3-13(11-15)18(25)23-20(29)22-17-12-14(5-6-16(17)21)19(26)24-7-9-28-10-8-24/h2-6,11-12H,7-10H2,1H3,(H2,22,23,25,29)
InChIKeyOPJSCZAVUGNCDQ-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.95
Rot. Bonds4

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

N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 54860110) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID54860110
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC NameN-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)c1
InChIInChI=1S/C20H20ClN3O4S/c1-27-15-4-2-3-13(11-15)18(25)23-20(29)22-17-12-14(5-6-16(17)21)19(26)24-7-9-28-10-8-24/h2-6,11-12H,7-10H2,1H3,(H2,22,23,25,29)
InChIKeyOPJSCZAVUGNCDQ-UHFFFAOYSA-N
XLogP2.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859845
3-chloro-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 54860189
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54860175
3-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 5372118
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 54860206
3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28687773
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
2-(2-chloro-4,6-dimethylphenoxy)-N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]acetamide
CID 54860166
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205854
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide (CID 54860110) is N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)c1.
What is the InChIKey of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is OPJSCZAVUGNCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-27-15-4-2-3-13(11-15)18(25)23-20(29)22-17-12-14(5-6-16(17)21)19(26)24-7-9-28-10-8-24/h2-6,11-12H,7-10H2,1H3,(H2,22,23,25,29).
What are the key properties of N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 433.92 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 54860110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).