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

C11H17N7S2 — CID 18199315

IUPAC5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2nnnn2CCCC)s1
InChIInChI=1S/C11H17N7S2/c1-3-5-7-18-9(13-16-17-18)8-19-11-15-14-10(20-11)12-6-4-2/h4H,2-3,5-8H2,1H3,(H,12,14)
InChIKeyPTQBIHDMGHNATN-UHFFFAOYSA-N
MW311.44 g/mol
LogP2.21
Rot. Bonds9

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

5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 18199315) has the molecular formula C11H17N7S2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID18199315
Molecular FormulaC11H17N7S2
Molecular Weight311.44 g/mol
Exact Mass311.10
IUPAC Name5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2nnnn2CCCC)s1
InChIInChI=1S/C11H17N7S2/c1-3-5-7-18-9(13-16-17-18)8-19-11-15-14-10(20-11)12-6-4-2/h4H,2-3,5-8H2,1H3,(H,12,14)
InChIKeyPTQBIHDMGHNATN-UHFFFAOYSA-N
XLogP2.21
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 18199315) is 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCc2nnnn2CCCC)s1.
What is the InChIKey of 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is PTQBIHDMGHNATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7S2/c1-3-5-7-18-9(13-16-17-18)8-19-11-15-14-10(20-11)12-6-4-2/h4H,2-3,5-8H2,1H3,(H,12,14).
What are the key properties of 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 311.44 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyltetrazol-5-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18199315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).