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

C15H20ClN3O2S — CID 823754

IUPACN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2S/c1-2-3-14(20)18-15(22)17-11-4-5-13(12(16)10-11)19-6-8-21-9-7-19/h4-5,10H,2-3,6-9H2,1H3,(H2,17,18,20,22)
InChIKeyVOSZCQSSTYCCLM-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.79
Rot. Bonds4

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

N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide (PubChem CID 823754) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
PubChem CID823754
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC NameN-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C15H20ClN3O2S/c1-2-3-14(20)18-15(22)17-11-4-5-13(12(16)10-11)19-6-8-21-9-7-19/h4-5,10H,2-3,6-9H2,1H3,(H2,17,18,20,22)
InChIKeyVOSZCQSSTYCCLM-UHFFFAOYSA-N
XLogP2.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 4287113
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 3633736
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 3953714
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290
N-(3-chloro-4-morpholin-4-ylphenyl)-3-methylbutanamide
CID 960696
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 17110148

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide (CID 823754) is N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide?
The InChIKey is VOSZCQSSTYCCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-2-3-14(20)18-15(22)17-11-4-5-13(12(16)10-11)19-6-8-21-9-7-19/h4-5,10H,2-3,6-9H2,1H3,(H2,17,18,20,22).
What are the key properties of N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide?
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide has a molecular weight of 341.86 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 823754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).