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

C19H32N4O2S2 — CID 12004842

IUPACN,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESCCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C19H32N4O2S2/c1-3-22(4-2)18(24)15-20-19(26)23(16-17-7-5-14-27-17)9-6-8-21-10-12-25-13-11-21/h5,7,14H,3-4,6,8-13,15-16H2,1-2H3,(H,20,26)
InChIKeyRLNUTYREKZIMCZ-UHFFFAOYSA-N
MW412.63 g/mol
LogP2.02
Rot. Bonds10

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

N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (PubChem CID 12004842) has the molecular formula C19H32N4O2S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
PubChem CID12004842
Molecular FormulaC19H32N4O2S2
Molecular Weight412.63 g/mol
Exact Mass412.20
IUPAC NameN,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESCCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C19H32N4O2S2/c1-3-22(4-2)18(24)15-20-19(26)23(16-17-7-5-14-27-17)9-6-8-21-10-12-25-13-11-21/h5,7,14H,3-4,6,8-13,15-16H2,1-2H3,(H,20,26)
InChIKeyRLNUTYREKZIMCZ-UHFFFAOYSA-N
XLogP2.02
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 52.02
H-Bond Donors ≤ 51
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,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The IUPAC name of N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (CID 12004842) is N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is CCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1.
What is the InChIKey of N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The InChIKey is RLNUTYREKZIMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S2/c1-3-22(4-2)18(24)15-20-19(26)23(16-17-7-5-14-27-17)9-6-8-21-10-12-25-13-11-21/h5,7,14H,3-4,6,8-13,15-16H2,1-2H3,(H,20,26).
What are the key properties of N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide has a molecular weight of 412.63 g/mol, XLogP of 2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is sourced from PubChem (CID 12004842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).