N-butyl-5-methyl-1,3,4-thiadiazol-2-amine

C7H13N3S — CID 21315326

IUPACN-butyl-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(C)s1
InChIInChI=1S/C7H13N3S/c1-3-4-5-8-7-10-9-6(2)11-7/h3-5H2,1-2H3,(H,8,10)
InChIKeyPDRQVUBMGPMEMS-UHFFFAOYSA-N
MW171.27 g/mol
LogP2.06
Rot. Bonds4

About N-butyl-5-methyl-1,3,4-thiadiazol-2-amine

N-butyl-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 21315326) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is N-butyl-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID21315326
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC NameN-butyl-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(C)s1
InChIInChI=1S/C7H13N3S/c1-3-4-5-8-7-10-9-6(2)11-7/h3-5H2,1-2H3,(H,8,10)
InChIKeyPDRQVUBMGPMEMS-UHFFFAOYSA-N
XLogP2.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-methyl-1,3,4-thiadiazol-2-amine (CID 21315326) is N-butyl-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-methyl-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(C)s1.
What is the InChIKey of N-butyl-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is PDRQVUBMGPMEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-3-4-5-8-7-10-9-6(2)11-7/h3-5H2,1-2H3,(H,8,10).
What are the key properties of N-butyl-5-methyl-1,3,4-thiadiazol-2-amine?
N-butyl-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 171.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 21315326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).