2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide

C7H9Cl3N6OS — CID 3335973

IUPAC2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide
SMILESCCCn1nnc(NC(=S)NC(=O)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C7H9Cl3N6OS/c1-2-3-16-14-5(13-15-16)12-6(18)11-4(17)7(8,9)10/h2-3H2,1H3,(H2,11,12,14,17,18)
InChIKeyBZUKUVAIDXPWGK-UHFFFAOYSA-N
MW331.62 g/mol
LogP1.27
Rot. Bonds3

About 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide

2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide (PubChem CID 3335973) has the molecular formula C7H9Cl3N6OS and a molecular weight of 331.62 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide
PubChem CID3335973
Molecular FormulaC7H9Cl3N6OS
Molecular Weight331.62 g/mol
Exact Mass329.96
IUPAC Name2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide
SMILESCCCn1nnc(NC(=S)NC(=O)C(Cl)(Cl)Cl)n1
InChIInChI=1S/C7H9Cl3N6OS/c1-2-3-16-14-5(13-15-16)12-6(18)11-4(17)7(8,9)10/h2-3H2,1H3,(H2,11,12,14,17,18)
InChIKeyBZUKUVAIDXPWGK-UHFFFAOYSA-N
XLogP1.27
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide (CID 3335973) is 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide is CCCn1nnc(NC(=S)NC(=O)C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide?
The InChIKey is BZUKUVAIDXPWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3N6OS/c1-2-3-16-14-5(13-15-16)12-6(18)11-4(17)7(8,9)10/h2-3H2,1H3,(H2,11,12,14,17,18).
What are the key properties of 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide?
2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide has a molecular weight of 331.62 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(2-propyltetrazol-5-yl)carbamothioyl]acetamide is sourced from PubChem (CID 3335973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).