N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine

C9H17N3S2 — CID 62576846

IUPACN-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine
SMILESCCCCNCC(C)Sc1nncs1
InChIInChI=1S/C9H17N3S2/c1-3-4-5-10-6-8(2)14-9-12-11-7-13-9/h7-8,10H,3-6H2,1-2H3
InChIKeyCWYUZJGTJGUMQY-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.41
Rot. Bonds7

About N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine

N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine (PubChem CID 62576846) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine
PubChem CID62576846
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC NameN-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine
SMILESCCCCNCC(C)Sc1nncs1
InChIInChI=1S/C9H17N3S2/c1-3-4-5-10-6-8(2)14-9-12-11-7-13-9/h7-8,10H,3-6H2,1-2H3
InChIKeyCWYUZJGTJGUMQY-UHFFFAOYSA-N
XLogP2.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine?
The IUPAC name of N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine (CID 62576846) is N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine.
What is the SMILES notation for N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine?
The canonical SMILES for N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine is CCCCNCC(C)Sc1nncs1.
What is the InChIKey of N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine?
The InChIKey is CWYUZJGTJGUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-3-4-5-10-6-8(2)14-9-12-11-7-13-9/h7-8,10H,3-6H2,1-2H3.
What are the key properties of N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine?
N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine has a molecular weight of 231.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3,4-thiadiazol-2-ylsulfanyl)propyl]butan-1-amine is sourced from PubChem (CID 62576846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).