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

C11H19N7S2 — CID 16564913

IUPACN-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(SCc2nnnn2CCC)s1
InChIInChI=1S/C11H19N7S2/c1-3-5-6-12-10-14-15-11(20-10)19-8-9-13-16-17-18(9)7-4-2/h3-8H2,1-2H3,(H,12,14)
InChIKeyNTMQYWXUTVRCHV-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.44
Rot. Bonds9

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

N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 16564913) has the molecular formula C11H19N7S2 and a molecular weight of 313.46 g/mol. Its IUPAC name is N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID16564913
Molecular FormulaC11H19N7S2
Molecular Weight313.46 g/mol
Exact Mass313.11
IUPAC NameN-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(SCc2nnnn2CCC)s1
InChIInChI=1S/C11H19N7S2/c1-3-5-6-12-10-14-15-11(20-10)19-8-9-13-16-17-18(9)7-4-2/h3-8H2,1-2H3,(H,12,14)
InChIKeyNTMQYWXUTVRCHV-UHFFFAOYSA-N
XLogP2.44
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.44
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-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 16564913) is N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(SCc2nnnn2CCC)s1.
What is the InChIKey of N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NTMQYWXUTVRCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N7S2/c1-3-5-6-12-10-14-15-11(20-10)19-8-9-13-16-17-18(9)7-4-2/h3-8H2,1-2H3,(H,12,14).
What are the key properties of N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 313.46 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16564913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).