2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide

C11H22N2O2S2 — CID 113490493

IUPAC2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
SMILESCCCC(C(=O)NCCC(C)S(C)=O)C(N)=S
InChIInChI=1S/C11H22N2O2S2/c1-4-5-9(10(12)16)11(14)13-7-6-8(2)17(3)15/h8-9H,4-7H2,1-3H3,(H2,12,16)(H,13,14)
InChIKeyMYEHJYIEEGQMRH-UHFFFAOYSA-N
MW278.44 g/mol
LogP0.96
Rot. Bonds8

About 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide

2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide (PubChem CID 113490493) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
PubChem CID113490493
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
SMILESCCCC(C(=O)NCCC(C)S(C)=O)C(N)=S
InChIInChI=1S/C11H22N2O2S2/c1-4-5-9(10(12)16)11(14)13-7-6-8(2)17(3)15/h8-9H,4-7H2,1-3H3,(H2,12,16)(H,13,14)
InChIKeyMYEHJYIEEGQMRH-UHFFFAOYSA-N
XLogP0.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.96
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

2-carbamothioyl-N-(2-propan-2-yloxyethyl)pentanamide
CID 104761692
1-(3-methylsulfinylbutyl)-3-propylthiourea
CID 116510232
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205
2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
1-butyl-3-(3-methylsulfinylbutyl)thiourea
CID 116510234
2-carbamothioyl-N-[2-[ethyl(methyl)amino]ethyl]pentanamide
CID 62641517
2-amino-N-(3-methylsulfinylbutyl)butanediamide
CID 115751165
2-carbamothioyl-N-[2-(ethylsulfamoyl)ethyl]pentanamide
CID 114175472
2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
CID 106428805
2-carbamothioyl-N-(3-ethylpentan-2-yl)pentanamide
CID 55259804
1,1-dimethyl-3-(3-methylsulfinylbutyl)urea
CID 115729496
2-carbamothioyl-N-(2-cyclohexyloxyethyl)pentanamide
CID 55259925

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide?
The IUPAC name of 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide (CID 113490493) is 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide?
The canonical SMILES for 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide is CCCC(C(=O)NCCC(C)S(C)=O)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide?
The InChIKey is MYEHJYIEEGQMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-4-5-9(10(12)16)11(14)13-7-6-8(2)17(3)15/h8-9H,4-7H2,1-3H3,(H2,12,16)(H,13,14).
What are the key properties of 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide?
2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide has a molecular weight of 278.44 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide is sourced from PubChem (CID 113490493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).