3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide

C11H23N3O2S2 — CID 54991726

IUPAC3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide
SMILESCC(CN(C)S(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C11H23N3O2S2/c1-10(11(12)17)9-13(2)18(15,16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H2,12,17)
InChIKeyQFCYFNOSHYVQJX-UHFFFAOYSA-N
MW293.46 g/mol
LogP0.96
Rot. Bonds5

About 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide

3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide (PubChem CID 54991726) has the molecular formula C11H23N3O2S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide
PubChem CID54991726
Molecular FormulaC11H23N3O2S2
Molecular Weight293.46 g/mol
Exact Mass293.12
IUPAC Name3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide
SMILESCC(CN(C)S(=O)(=O)N1CCCCCC1)C(N)=S
InChIInChI=1S/C11H23N3O2S2/c1-10(11(12)17)9-13(2)18(15,16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H2,12,17)
InChIKeyQFCYFNOSHYVQJX-UHFFFAOYSA-N
XLogP0.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 28785107
CID 28785107
CID 54987360
CID 54987360
CID 54988017
CID 54988017
CID 54988018
CID 54988018
CID 54991773
CID 54991773
CID 54991949
CID 54991949
CID 54992492
CID 54992492
CID 54997380
CID 54997380
CID 54998097
CID 54998097
CID 61119256
CID 61119256
CID 61123091
CID 61123091
CID 61123456
CID 61123456

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide (CID 54991726) is 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide is CC(CN(C)S(=O)(=O)N1CCCCCC1)C(N)=S.
What is the InChIKey of 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The InChIKey is QFCYFNOSHYVQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S2/c1-10(11(12)17)9-13(2)18(15,16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H2,12,17).
What are the key properties of 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide?
3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide has a molecular weight of 293.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-ylsulfonyl(methyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 54991726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).