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

C19H32N4O2S2 — CID 12005419

IUPACN-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESCCCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C19H32N4O2S2/c1-2-3-7-20-18(24)15-21-19(26)23(16-17-6-4-14-27-17)9-5-8-22-10-12-25-13-11-22/h4,6,14H,2-3,5,7-13,15-16H2,1H3,(H,20,24)(H,21,26)
InChIKeyBYOBRWXYHULLIZ-UHFFFAOYSA-N
MW412.63 g/mol
LogP2.06
Rot. Bonds11

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

N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (PubChem CID 12005419) has the molecular formula C19H32N4O2S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
PubChem CID12005419
Molecular FormulaC19H32N4O2S2
Molecular Weight412.63 g/mol
Exact Mass412.20
IUPAC NameN-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESCCCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C19H32N4O2S2/c1-2-3-7-20-18(24)15-21-19(26)23(16-17-6-4-14-27-17)9-5-8-22-10-12-25-13-11-22/h4,6,14H,2-3,5,7-13,15-16H2,1H3,(H,20,24)(H,21,26)
InChIKeyBYOBRWXYHULLIZ-UHFFFAOYSA-N
XLogP2.06
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-{[cyclohexyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate
CID 5207529
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)propanamide;hydrochloride
CID 6603216
1-[3-(Morpholin-4-YL)propyl]-3-[2-oxo-2-(pyrrolidin-1-YL)ethyl]-1-[(thiophen-2-YL)methyl]thiourea
CID 16193093
N-cyclopentyl-2-[[3-morpholinopropyl(2-thenyl)thiocarbamoyl]amino]acetamide
CID 16193095
N-[2-(Dimethylamino)ethyl]-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 16193352
3-[2-(Azepan-1-yl)-2-oxoethyl]-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 16193364
N-[3-(Diethylamino)propyl]-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 16193384
Ethyl 2-({[3-(pyrrolidin-1-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetate
CID 16193542
N-(1-methyl-2-morpholin-4-yl-2-thien-2-ylethyl)-2-oxo-2-piperidin-1-ylacetamide
CID 20866332
N-Benzyl-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 24789975
2,2-dimethyl-N-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)propanamide
CID 16194562
N~1~-(3-morpholin-4-ylpropyl)-N~2~-{[(3-morpholin-4-ylpropyl)(thien-2-ylmethyl)amino]carbonothioyl}glycinamide
CID 12005361

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The IUPAC name of N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (CID 12005419) is N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.
What is the SMILES notation for N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The canonical SMILES for N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is CCCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1.
What is the InChIKey of N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The InChIKey is BYOBRWXYHULLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S2/c1-2-3-7-20-18(24)15-21-19(26)23(16-17-6-4-14-27-17)9-5-8-22-10-12-25-13-11-22/h4,6,14H,2-3,5,7-13,15-16H2,1H3,(H,20,24)(H,21,26).
What are the key properties of N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide has a molecular weight of 412.63 g/mol, XLogP of 2.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is sourced from PubChem (CID 12005419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).