3-(methylsulfamoylamino)butanethioamide

C5H13N3O2S2 — CID 114808266

IUPAC3-(methylsulfamoylamino)butanethioamide
SMILESCNS(=O)(=O)NC(C)CC(N)=S
InChIInChI=1S/C5H13N3O2S2/c1-4(3-5(6)11)8-12(9,10)7-2/h4,7-8H,3H2,1-2H3,(H2,6,11)
InChIKeyYAPATWCLNIDVMM-UHFFFAOYSA-N
MW211.31 g/mol
LogP-0.90
Rot. Bonds5

About 3-(methylsulfamoylamino)butanethioamide

3-(methylsulfamoylamino)butanethioamide (PubChem CID 114808266) has the molecular formula C5H13N3O2S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-(methylsulfamoylamino)butanethioamide.

Molecular Properties

Compound Name3-(methylsulfamoylamino)butanethioamide
PubChem CID114808266
Molecular FormulaC5H13N3O2S2
Molecular Weight211.31 g/mol
Exact Mass211.04
IUPAC Name3-(methylsulfamoylamino)butanethioamide
SMILESCNS(=O)(=O)NC(C)CC(N)=S
InChIInChI=1S/C5H13N3O2S2/c1-4(3-5(6)11)8-12(9,10)7-2/h4,7-8H,3H2,1-2H3,(H2,6,11)
InChIKeyYAPATWCLNIDVMM-UHFFFAOYSA-N
XLogP-0.90
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethylsulfonylamino)butanethioamide
CID 62094789
3-(methylsulfonylmethylsulfonylamino)butanethioamide
CID 82842643
3-[(4-propylphenyl)sulfonylamino]butanethioamide
CID 62093347
N'-hydroxy-2-(methylsulfamoylamino)propanimidamide
CID 104978263
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-methylpropanamide
CID 62093157
3-(oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 63246950
3-[(5-ethylthiophen-2-yl)sulfonylamino]butanethioamide
CID 62093885
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
CID 79988073
3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 62093527
2-(propan-2-ylsulfamoylamino)ethanethioamide
CID 114808104
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-methylpentanamide
CID 62092791
2-(methylsulfamoylamino)propane-1,3-diol
CID 114809585

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfamoylamino)butanethioamide?
The IUPAC name of 3-(methylsulfamoylamino)butanethioamide (CID 114808266) is 3-(methylsulfamoylamino)butanethioamide.
What is the SMILES notation for 3-(methylsulfamoylamino)butanethioamide?
The canonical SMILES for 3-(methylsulfamoylamino)butanethioamide is CNS(=O)(=O)NC(C)CC(N)=S.
What is the InChIKey of 3-(methylsulfamoylamino)butanethioamide?
The InChIKey is YAPATWCLNIDVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2S2/c1-4(3-5(6)11)8-12(9,10)7-2/h4,7-8H,3H2,1-2H3,(H2,6,11).
What are the key properties of 3-(methylsulfamoylamino)butanethioamide?
3-(methylsulfamoylamino)butanethioamide has a molecular weight of 211.31 g/mol, XLogP of -0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfamoylamino)butanethioamide is sourced from PubChem (CID 114808266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).