3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide

C19H19Cl2N3O3S — CID 3384413

IUPAC3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-26-16-6-5-12(11-14(16)21)18(25)23-19(28)22-15-4-2-3-13(20)17(15)24-7-9-27-10-8-24/h2-6,11H,7-10H2,1H3,(H2,22,23,25,28)
InChIKeyWMJRRMIPMDZFPX-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.97
Rot. Bonds4

About 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide

3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 3384413) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID3384413
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3S/c1-26-16-6-5-12(11-14(16)21)18(25)23-19(28)22-15-4-2-3-13(20)17(15)24-7-9-27-10-8-24/h2-6,11H,7-10H2,1H3,(H2,22,23,25,28)
InChIKeyWMJRRMIPMDZFPX-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098480
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
CID 3506525
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
3,5-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)-4-methoxybenzamide
CID 4029398
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
3-chloro-4-methoxy-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3942245
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide (CID 3384413) is 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is WMJRRMIPMDZFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-26-16-6-5-12(11-14(16)21)18(25)23-19(28)22-15-4-2-3-13(20)17(15)24-7-9-27-10-8-24/h2-6,11H,7-10H2,1H3,(H2,22,23,25,28).
What are the key properties of 3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide?
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide 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-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 3384413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).