N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide

C9H14N4S — CID 130008675

IUPACN-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide
SMILESCCNC(=S)n1nnc2c1CCCC2
InChIInChI=1S/C9H14N4S/c1-2-10-9(14)13-8-6-4-3-5-7(8)11-12-13/h2-6H2,1H3,(H,10,14)
InChIKeyYFTHCLTVVLSANX-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.90
Rot. Bonds1

About N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide

N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide (PubChem CID 130008675) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide
PubChem CID130008675
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC NameN-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide
SMILESCCNC(=S)n1nnc2c1CCCC2
InChIInChI=1S/C9H14N4S/c1-2-10-9(14)13-8-6-4-3-5-7(8)11-12-13/h2-6H2,1H3,(H,10,14)
InChIKeyYFTHCLTVVLSANX-UHFFFAOYSA-N
XLogP0.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide?
The IUPAC name of N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide (CID 130008675) is N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide.
What is the SMILES notation for N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide?
The canonical SMILES for N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide is CCNC(=S)n1nnc2c1CCCC2.
What is the InChIKey of N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide?
The InChIKey is YFTHCLTVVLSANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-2-10-9(14)13-8-6-4-3-5-7(8)11-12-13/h2-6H2,1H3,(H,10,14).
What are the key properties of N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide?
N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide has a molecular weight of 210.31 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,5,6,7-tetrahydrobenzotriazole-1-carbothioamide is sourced from PubChem (CID 130008675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).