5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide

C12H13ClN6O2S — CID 953624

IUPAC5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
SMILESCCn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C12H13ClN6O2S/c1-3-19-17-11(16-18-19)15-12(22)14-10(20)8-6-7(13)4-5-9(8)21-2/h4-6H,3H2,1-2H3,(H2,14,15,17,20,22)
InChIKeyDOCGQPKROLOCRN-UHFFFAOYSA-N
MW340.80 g/mol
LogP1.48
Rot. Bonds4

About 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide

5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide (PubChem CID 953624) has the molecular formula C12H13ClN6O2S and a molecular weight of 340.80 g/mol. Its IUPAC name is 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
PubChem CID953624
Molecular FormulaC12H13ClN6O2S
Molecular Weight340.80 g/mol
Exact Mass340.05
IUPAC Name5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
SMILESCCn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C12H13ClN6O2S/c1-3-19-17-11(16-18-19)15-12(22)14-10(20)8-6-7(13)4-5-9(8)21-2/h4-6H,3H2,1-2H3,(H2,14,15,17,20,22)
InChIKeyDOCGQPKROLOCRN-UHFFFAOYSA-N
XLogP1.48
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 51.48
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 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide (CID 953624) is 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide is CCn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)n1.
What is the InChIKey of 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is DOCGQPKROLOCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2S/c1-3-19-17-11(16-18-19)15-12(22)14-10(20)8-6-7(13)4-5-9(8)21-2/h4-6H,3H2,1-2H3,(H2,14,15,17,20,22).
What are the key properties of 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 340.80 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).