N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide

C14H20N2O2S — CID 55040766

IUPACN-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide
SMILESCCC(C(=O)N(CCO)Cc1ccccc1)C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-2-12(13(15)19)14(18)16(8-9-17)10-11-6-4-3-5-7-11/h3-7,12,17H,2,8-10H2,1H3,(H2,15,19)
InChIKeyRAJUTOAMUXNMIL-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.32
Rot. Bonds7

About N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide

N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide (PubChem CID 55040766) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide.

Molecular Properties

Compound NameN-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide
PubChem CID55040766
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide
SMILESCCC(C(=O)N(CCO)Cc1ccccc1)C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-2-12(13(15)19)14(18)16(8-9-17)10-11-6-4-3-5-7-11/h3-7,12,17H,2,8-10H2,1H3,(H2,15,19)
InChIKeyRAJUTOAMUXNMIL-UHFFFAOYSA-N
XLogP1.32
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 61164685
N-benzyl-2,2-difluoro-N-(2-hydroxyethyl)acetamide
CID 103513904
N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 114875389
N-benzyl-N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582885
1-benzyl-1-(2-hydroxyethyl)-3-pentan-3-ylurea
CID 108888312
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
2-acetamido-N-benzyl-N-(2-hydroxyethyl)-3-methylbutanamide
CID 60654045
(2S)-2-amino-N-(3-amino-3-oxopropyl)-N-benzylbutanamide;hydrochloride
CID 119275227
N'-benzyl-N-ethyl-N'-(2-hydroxyethyl)oxamide
CID 108521418
N-benzyl-N-(2-hydroxyethyl)-2,2-dimethylbutanamide
CID 62679186
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78821590
4-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylbutanamide
CID 81086515

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide?
The IUPAC name of N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide (CID 55040766) is N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide.
What is the SMILES notation for N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide?
The canonical SMILES for N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide is CCC(C(=O)N(CCO)Cc1ccccc1)C(N)=S.
What is the InChIKey of N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide?
The InChIKey is RAJUTOAMUXNMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-12(13(15)19)14(18)16(8-9-17)10-11-6-4-3-5-7-11/h3-7,12,17H,2,8-10H2,1H3,(H2,15,19).
What are the key properties of N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide?
N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide has a molecular weight of 280.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 55040766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).