3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide

C10H22N2O2S2 — CID 106078594

IUPAC3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCC1CCSCC1
InChIInChI=1S/C10H22N2O2S2/c1-11-5-2-8-16(13,14)12-9-10-3-6-15-7-4-10/h10-12H,2-9H2,1H3
InChIKeyNTLJKJLIUJYZLC-UHFFFAOYSA-N
MW266.43 g/mol
LogP0.66
Rot. Bonds7

About 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide

3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide (PubChem CID 106078594) has the molecular formula C10H22N2O2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide
PubChem CID106078594
Molecular FormulaC10H22N2O2S2
Molecular Weight266.43 g/mol
Exact Mass266.11
IUPAC Name3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCC1CCSCC1
InChIInChI=1S/C10H22N2O2S2/c1-11-5-2-8-16(13,14)12-9-10-3-6-15-7-4-10/h10-12H,2-9H2,1H3
InChIKeyNTLJKJLIUJYZLC-UHFFFAOYSA-N
XLogP0.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(propan-2-ylamino)-N-(thiolan-3-ylmethyl)propane-1-sulfonamide
CID 107297045
N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide
CID 106078430
3-(methylamino)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]propane-1-sulfonamide
CID 79357478
2-(methylamino)-N-(oxan-4-ylmethyl)ethanesulfonamide
CID 63708065
N-(cyclohexylmethyl)-3-(ethylamino)propane-1-sulfonamide
CID 106027864
4-(methylamino)-N-(thiolan-3-yl)butane-1-sulfonamide
CID 106086184
3-amino-N-(cyclopropylmethyl)propane-1-sulfonamide
CID 60909819
5-(methylaminomethyl)-N-(thian-4-ylmethyl)thiophene-3-sulfonamide
CID 106078542
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)ethanesulfonamide
CID 62131099
N-(cyclohexylmethyl)-4-(propylamino)butane-1-sulfonamide
CID 106028001
N-[(4-ethylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106012793
2-propylsulfonyl-N-(thian-4-ylmethyl)ethanamine
CID 106724468

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide (CID 106078594) is 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide is CNCCCS(=O)(=O)NCC1CCSCC1.
What is the InChIKey of 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide?
The InChIKey is NTLJKJLIUJYZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S2/c1-11-5-2-8-16(13,14)12-9-10-3-6-15-7-4-10/h10-12H,2-9H2,1H3.
What are the key properties of 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide?
3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide has a molecular weight of 266.43 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 106078594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).