3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide

C9H18N2O4S3 — CID 55102041

IUPAC3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide
SMILESCC(CNS(=O)(=O)C1CCS(=O)(=O)CC1)C(N)=S
InChIInChI=1S/C9H18N2O4S3/c1-7(9(10)16)6-11-18(14,15)8-2-4-17(12,13)5-3-8/h7-8,11H,2-6H2,1H3,(H2,10,16)
InChIKeyWMPLVKNFYHCACE-UHFFFAOYSA-N
MW314.45 g/mol
LogP-0.59
Rot. Bonds5

About 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide

3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide (PubChem CID 55102041) has the molecular formula C9H18N2O4S3 and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide
PubChem CID55102041
Molecular FormulaC9H18N2O4S3
Molecular Weight314.45 g/mol
Exact Mass314.04
IUPAC Name3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide
SMILESCC(CNS(=O)(=O)C1CCS(=O)(=O)CC1)C(N)=S
InChIInChI=1S/C9H18N2O4S3/c1-7(9(10)16)6-11-18(14,15)8-2-4-17(12,13)5-3-8/h7-8,11H,2-6H2,1H3,(H2,10,16)
InChIKeyWMPLVKNFYHCACE-UHFFFAOYSA-N
XLogP-0.59
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-hydroxypropyl]-1,1-dioxothiane-4-sulfonamide
CID 83030738
1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiane-4-sulfonamide
CID 103833962
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-4-sulfonamide
CID 66091585
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 62084238
N-ethyl-1,1-dioxothiane-4-sulfonamide
CID 62086014
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084754
2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-ethylbutanethioamide
CID 62084057
4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid
CID 103153587
N-(2-amino-4-methylpentyl)-1,1-dioxothiolane-3-sulfonamide
CID 43606367
N-(5-amino-4-methylpentyl)-1,1-dioxothiane-4-sulfonamide
CID 106154133
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide (CID 55102041) is 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide is CC(CNS(=O)(=O)C1CCS(=O)(=O)CC1)C(N)=S.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide?
The InChIKey is WMPLVKNFYHCACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S3/c1-7(9(10)16)6-11-18(14,15)8-2-4-17(12,13)5-3-8/h7-8,11H,2-6H2,1H3,(H2,10,16).
What are the key properties of 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide?
3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide has a molecular weight of 314.45 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)sulfonylamino]-2-methylpropanethioamide is sourced from PubChem (CID 55102041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).