N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine

C10H19N3S2 — CID 62577258

IUPACN-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine
SMILESCC(C)(C)NCCCCSc1nncs1
InChIInChI=1S/C10H19N3S2/c1-10(2,3)11-6-4-5-7-14-9-13-12-8-15-9/h8,11H,4-7H2,1-3H3
InChIKeyTXDDFHNHCFCYJD-UHFFFAOYSA-N
MW245.42 g/mol
LogP2.80
Rot. Bonds6

About N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine

N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine (PubChem CID 62577258) has the molecular formula C10H19N3S2 and a molecular weight of 245.42 g/mol. Its IUPAC name is N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine
PubChem CID62577258
Molecular FormulaC10H19N3S2
Molecular Weight245.42 g/mol
Exact Mass245.10
IUPAC NameN-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine
SMILESCC(C)(C)NCCCCSc1nncs1
InChIInChI=1S/C10H19N3S2/c1-10(2,3)11-6-4-5-7-14-9-13-12-8-15-9/h8,11H,4-7H2,1-3H3
InChIKeyTXDDFHNHCFCYJD-UHFFFAOYSA-N
XLogP2.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.42
LogP ≤ 52.80
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-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine?
The IUPAC name of N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine (CID 62577258) is N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine?
The canonical SMILES for N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine is CC(C)(C)NCCCCSc1nncs1.
What is the InChIKey of N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine?
The InChIKey is TXDDFHNHCFCYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S2/c1-10(2,3)11-6-4-5-7-14-9-13-12-8-15-9/h8,11H,4-7H2,1-3H3.
What are the key properties of N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine?
N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine has a molecular weight of 245.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 62577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).