[butyl(carbamothioyl)sulfamoyl]methanethioamide

C6H13N3O2S3 — CID 175309800

IUPAC[butyl(carbamothioyl)sulfamoyl]methanethioamide
SMILESCCCCN(C(N)=S)S(=O)(=O)C(N)=S
InChIInChI=1S/C6H13N3O2S3/c1-2-3-4-9(5(7)12)14(10,11)6(8)13/h2-4H2,1H3,(H2,7,12)(H2,8,13)
InChIKeyXVWHYYMMYAHEKE-UHFFFAOYSA-N
MW255.39 g/mol
LogP-0.09
Rot. Bonds3

About [butyl(carbamothioyl)sulfamoyl]methanethioamide

[butyl(carbamothioyl)sulfamoyl]methanethioamide (PubChem CID 175309800) has the molecular formula C6H13N3O2S3 and a molecular weight of 255.39 g/mol. Its IUPAC name is [butyl(carbamothioyl)sulfamoyl]methanethioamide.

Molecular Properties

Compound Name[butyl(carbamothioyl)sulfamoyl]methanethioamide
PubChem CID175309800
Molecular FormulaC6H13N3O2S3
Molecular Weight255.39 g/mol
Exact Mass255.02
IUPAC Name[butyl(carbamothioyl)sulfamoyl]methanethioamide
SMILESCCCCN(C(N)=S)S(=O)(=O)C(N)=S
InChIInChI=1S/C6H13N3O2S3/c1-2-3-4-9(5(7)12)14(10,11)6(8)13/h2-4H2,1H3,(H2,7,12)(H2,8,13)
InChIKeyXVWHYYMMYAHEKE-UHFFFAOYSA-N
XLogP-0.09
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [butyl(carbamothioyl)sulfamoyl]methanethioamide?
The IUPAC name of [butyl(carbamothioyl)sulfamoyl]methanethioamide (CID 175309800) is [butyl(carbamothioyl)sulfamoyl]methanethioamide.
What is the SMILES notation for [butyl(carbamothioyl)sulfamoyl]methanethioamide?
The canonical SMILES for [butyl(carbamothioyl)sulfamoyl]methanethioamide is CCCCN(C(N)=S)S(=O)(=O)C(N)=S.
What is the InChIKey of [butyl(carbamothioyl)sulfamoyl]methanethioamide?
The InChIKey is XVWHYYMMYAHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S3/c1-2-3-4-9(5(7)12)14(10,11)6(8)13/h2-4H2,1H3,(H2,7,12)(H2,8,13).
What are the key properties of [butyl(carbamothioyl)sulfamoyl]methanethioamide?
[butyl(carbamothioyl)sulfamoyl]methanethioamide has a molecular weight of 255.39 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(carbamothioyl)sulfamoyl]methanethioamide is sourced from PubChem (CID 175309800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).