2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

C10H8Cl2N6OS — CID 936202

IUPAC2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C10H8Cl2N6OS/c1-18-16-9(15-17-18)14-10(20)13-8(19)6-4-5(11)2-3-7(6)12/h2-4H,1H3,(H2,13,14,16,19,20)
InChIKeyWFTWEBBMURJVDV-UHFFFAOYSA-N
MW331.19 g/mol
LogP1.64
Rot. Bonds2

About 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 936202) has the molecular formula C10H8Cl2N6OS and a molecular weight of 331.19 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID936202
Molecular FormulaC10H8Cl2N6OS
Molecular Weight331.19 g/mol
Exact Mass329.99
IUPAC Name2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C10H8Cl2N6OS/c1-18-16-9(15-17-18)14-10(20)13-8(19)6-4-5(11)2-3-7(6)12/h2-4H,1H3,(H2,13,14,16,19,20)
InChIKeyWFTWEBBMURJVDV-UHFFFAOYSA-N
XLogP1.64
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (CID 936202) is 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is Cn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is WFTWEBBMURJVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N6OS/c1-18-16-9(15-17-18)14-10(20)13-8(19)6-4-5(11)2-3-7(6)12/h2-4H,1H3,(H2,13,14,16,19,20).
What are the key properties of 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 331.19 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 936202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).