2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide

C9H19N3O3S2 — CID 106338828

IUPAC2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide
SMILESCCC(C(=O)NCCS(=O)(=O)N(C)C)C(N)=S
InChIInChI=1S/C9H19N3O3S2/c1-4-7(8(10)16)9(13)11-5-6-17(14,15)12(2)3/h7H,4-6H2,1-3H3,(H2,10,16)(H,11,13)
InChIKeyZDDKPXDLDCJAIT-UHFFFAOYSA-N
MW281.40 g/mol
LogP-0.69
Rot. Bonds7

About 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide

2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide (PubChem CID 106338828) has the molecular formula C9H19N3O3S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide
PubChem CID106338828
Molecular FormulaC9H19N3O3S2
Molecular Weight281.40 g/mol
Exact Mass281.09
IUPAC Name2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide
SMILESCCC(C(=O)NCCS(=O)(=O)N(C)C)C(N)=S
InChIInChI=1S/C9H19N3O3S2/c1-4-7(8(10)16)9(13)11-5-6-17(14,15)12(2)3/h7H,4-6H2,1-3H3,(H2,10,16)(H,11,13)
InChIKeyZDDKPXDLDCJAIT-UHFFFAOYSA-N
XLogP-0.69
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(dimethylsulfamoyl)ethyl]propanamide
CID 106337421
2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]-2-ethylbutanamide
CID 106338832
3-amino-N-[2-(dimethylsulfamoyl)ethyl]-2-methylbutanamide
CID 106337551
(2S)-2-amino-N-[2-(dimethylsulfamoyl)ethyl]-3,3-dimethylbutanamide
CID 114175289
1-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]cyclobutane-1-carboxamide
CID 106338824
2-carbamothioyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104761678
1-[2-(dimethylsulfamoyl)ethyl]-3-propylurea
CID 106335770
1-[2-(dimethylsulfamoyl)ethyl]-3-methylthiourea
CID 106335688
2-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-methylbutanamide
CID 106335483
4-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]oxane-4-carboxamide
CID 106338837
2-carbamothioyl-N-[2-(ethylsulfamoyl)ethyl]pentanamide
CID 114175472
2-[[2-(dimethylsulfamoyl)ethylcarbamoylamino]methyl]butanoic acid
CID 106341409

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide?
The IUPAC name of 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide (CID 106338828) is 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide is CCC(C(=O)NCCS(=O)(=O)N(C)C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide?
The InChIKey is ZDDKPXDLDCJAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S2/c1-4-7(8(10)16)9(13)11-5-6-17(14,15)12(2)3/h7H,4-6H2,1-3H3,(H2,10,16)(H,11,13).
What are the key properties of 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide?
2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide has a molecular weight of 281.40 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide is sourced from PubChem (CID 106338828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).