N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide

C16H23N3O2S — CID 851459

IUPACN-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-2-3-15(20)18-16(22)17-14-6-4-13(5-7-14)12-19-8-10-21-11-9-19/h4-7H,2-3,8-12H2,1H3,(H2,17,18,20,22)
InChIKeyWVIGPHJOMQKEDC-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.13
Rot. Bonds5

About N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide

N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide (PubChem CID 851459) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
PubChem CID851459
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-2-3-15(20)18-16(22)17-14-6-4-13(5-7-14)12-19-8-10-21-11-9-19/h4-7H,2-3,8-12H2,1H3,(H2,17,18,20,22)
InChIKeyWVIGPHJOMQKEDC-UHFFFAOYSA-N
XLogP2.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide (CID 851459) is N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide?
The InChIKey is WVIGPHJOMQKEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-2-3-15(20)18-16(22)17-14-6-4-13(5-7-14)12-19-8-10-21-11-9-19/h4-7H,2-3,8-12H2,1H3,(H2,17,18,20,22).
What are the key properties of N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide?
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide has a molecular weight of 321.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 851459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).