3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

C19H19Cl2N3O3S — CID 1421804

IUPAC3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESCOc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-26-17-15(20)10-12(11-16(17)21)18(25)23-19(28)22-13-2-4-14(5-3-13)24-6-8-27-9-7-24/h2-5,10-11H,6-9H2,1H3,(H2,22,23,25,28)
InChIKeyUCTAQTAYENRDLV-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.97
Rot. Bonds4

About 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide (PubChem CID 1421804) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
PubChem CID1421804
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESCOc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-26-17-15(20)10-12(11-16(17)21)18(25)23-19(28)22-13-2-4-14(5-3-13)24-6-8-27-9-7-24/h2-5,10-11H,6-9H2,1H3,(H2,22,23,25,28)
InChIKeyUCTAQTAYENRDLV-UHFFFAOYSA-N
XLogP3.97
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334288
2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 17103891
3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317932
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17318152
3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 57326208
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1276210
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17318077
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290
3,5-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)-4-methoxybenzamide
CID 4029398

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide (CID 1421804) is 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide is COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The InChIKey is UCTAQTAYENRDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-26-17-15(20)10-12(11-16(17)21)18(25)23-19(28)22-13-2-4-14(5-3-13)24-6-8-27-9-7-24/h2-5,10-11H,6-9H2,1H3,(H2,22,23,25,28).
What are the key properties of 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide has a molecular weight of 440.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1421804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).