N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide

C22H30N4O2S2 — CID 24789975

IUPACN-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccccc1
InChIInChI=1S/C22H30N4O2S2/c27-21(23-16-19-6-2-1-3-7-19)17-24-22(29)26(18-20-8-4-15-30-20)10-5-9-25-11-13-28-14-12-25/h1-4,6-8,15H,5,9-14,16-18H2,(H,23,27)(H,24,29)
InChIKeyJHJFVEWJJZAJJM-UHFFFAOYSA-N
MW446.64 g/mol
LogP2.46
Rot. Bonds10

About N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide

N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (PubChem CID 24789975) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
PubChem CID24789975
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC NameN-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccccc1
InChIInChI=1S/C22H30N4O2S2/c27-21(23-16-19-6-2-1-3-7-19)17-24-22(29)26(18-20-8-4-15-30-20)10-5-9-25-11-13-28-14-12-25/h1-4,6-8,15H,5,9-14,16-18H2,(H,23,27)(H,24,29)
InChIKeyJHJFVEWJJZAJJM-UHFFFAOYSA-N
XLogP2.46
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (CID 24789975) is N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The InChIKey is JHJFVEWJJZAJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c27-21(23-16-19-6-2-1-3-7-19)17-24-22(29)26(18-20-8-4-15-30-20)10-5-9-25-11-13-28-14-12-25/h1-4,6-8,15H,5,9-14,16-18H2,(H,23,27)(H,24,29).
What are the key properties of N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide has a molecular weight of 446.64 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is sourced from PubChem (CID 24789975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).