N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide

C11H14N6OS2 — CID 2219069

IUPACN-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1
InChIInChI=1S/C11H14N6OS2/c1-2-3-6-17-15-10(14-16-17)13-11(19)12-9(18)8-5-4-7-20-8/h4-5,7H,2-3,6H2,1H3,(H2,12,13,15,18,19)
InChIKeyYUTQTHCFEOCOMZ-UHFFFAOYSA-N
MW310.41 g/mol
LogP1.66
Rot. Bonds5

About N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide

N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 2219069) has the molecular formula C11H14N6OS2 and a molecular weight of 310.41 g/mol. Its IUPAC name is N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide
PubChem CID2219069
Molecular FormulaC11H14N6OS2
Molecular Weight310.41 g/mol
Exact Mass310.07
IUPAC NameN-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1
InChIInChI=1S/C11H14N6OS2/c1-2-3-6-17-15-10(14-16-17)13-11(19)12-9(18)8-5-4-7-20-8/h4-5,7H,2-3,6H2,1H3,(H2,12,13,15,18,19)
InChIKeyYUTQTHCFEOCOMZ-UHFFFAOYSA-N
XLogP1.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide (CID 2219069) is N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide is CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1.
What is the InChIKey of N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is YUTQTHCFEOCOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS2/c1-2-3-6-17-15-10(14-16-17)13-11(19)12-9(18)8-5-4-7-20-8/h4-5,7H,2-3,6H2,1H3,(H2,12,13,15,18,19).
What are the key properties of N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide?
N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 310.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyltetrazol-5-yl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2219069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).