5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine

C16H17N3O2S2 — CID 47817437

IUPAC5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(S(=O)(=O)Cc2cccc3ccccc23)s1
InChIInChI=1S/C16H17N3O2S2/c1-2-10-17-15-18-19-16(22-15)23(20,21)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H,17,18)
InChIKeyJPKPETLMVMWDHN-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.49
Rot. Bonds6

About 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine

5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 47817437) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID47817437
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(S(=O)(=O)Cc2cccc3ccccc23)s1
InChIInChI=1S/C16H17N3O2S2/c1-2-10-17-15-18-19-16(22-15)23(20,21)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H,17,18)
InChIKeyJPKPETLMVMWDHN-UHFFFAOYSA-N
XLogP3.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine (CID 47817437) is 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(S(=O)(=O)Cc2cccc3ccccc23)s1.
What is the InChIKey of 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is JPKPETLMVMWDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-2-10-17-15-18-19-16(22-15)23(20,21)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H,17,18).
What are the key properties of 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine?
5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 347.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-1-ylmethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 47817437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).