3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine

C7H13N3O2S2 — CID 61020649

IUPAC3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine
SMILESCS(=O)(=O)CCCNCc1csnn1
InChIInChI=1S/C7H13N3O2S2/c1-14(11,12)4-2-3-8-5-7-6-13-10-9-7/h6,8H,2-5H2,1H3
InChIKeyHNAXRJZACFBJDL-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.06
Rot. Bonds6

About 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine

3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine (PubChem CID 61020649) has the molecular formula C7H13N3O2S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine
PubChem CID61020649
Molecular FormulaC7H13N3O2S2
Molecular Weight235.33 g/mol
Exact Mass235.04
IUPAC Name3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine
SMILESCS(=O)(=O)CCCNCc1csnn1
InChIInChI=1S/C7H13N3O2S2/c1-14(11,12)4-2-3-8-5-7-6-13-10-9-7/h6,8H,2-5H2,1H3
InChIKeyHNAXRJZACFBJDL-UHFFFAOYSA-N
XLogP0.06
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 86785240
CID 86785240
CID 164632586
CID 164632586
CID 43663782
CID 43663782
CID 43663780
CID 43663780
CID 43663794
CID 43663794
CID 43663796
CID 43663796
CID 43663807
CID 43663807
CID 43663852
CID 43663852
CID 43664088
CID 43664088
CID 43664153
CID 43664153
CID 43664167
CID 43664167
CID 43679949
CID 43679949

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine (CID 61020649) is 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine is CS(=O)(=O)CCCNCc1csnn1.
What is the InChIKey of 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The InChIKey is HNAXRJZACFBJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S2/c1-14(11,12)4-2-3-8-5-7-6-13-10-9-7/h6,8H,2-5H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine?
3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(thiadiazol-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 61020649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).