N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C12H21N7S2 — CID 18199050

IUPACN-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(SCc2nnnn2CCCC)s1
InChIInChI=1S/C12H21N7S2/c1-3-5-7-13-11-15-16-12(21-11)20-9-10-14-17-18-19(10)8-6-4-2/h3-9H2,1-2H3,(H,13,15)
InChIKeyPEBLTJLNQJFEOF-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.83
Rot. Bonds10

About N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18199050) has the molecular formula C12H21N7S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18199050
Molecular FormulaC12H21N7S2
Molecular Weight327.48 g/mol
Exact Mass327.13
IUPAC NameN-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(SCc2nnnn2CCCC)s1
InChIInChI=1S/C12H21N7S2/c1-3-5-7-13-11-15-16-12(21-11)20-9-10-14-17-18-19(10)8-6-4-2/h3-9H2,1-2H3,(H,13,15)
InChIKeyPEBLTJLNQJFEOF-UHFFFAOYSA-N
XLogP2.83
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 18199050) is N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(SCc2nnnn2CCCC)s1.
What is the InChIKey of N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PEBLTJLNQJFEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7S2/c1-3-5-7-13-11-15-16-12(21-11)20-9-10-14-17-18-19(10)8-6-4-2/h3-9H2,1-2H3,(H,13,15).
What are the key properties of N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 327.48 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18199050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).