2,3-dihydro-1H-benzotriazol-5-ylthiourea

C7H9N5S — CID 71588530

IUPAC2,3-dihydro-1H-benzotriazol-5-ylthiourea
SMILESNC(=S)Nc1ccc2c(c1)NNN2
InChIInChI=1S/C7H9N5S/c8-7(13)9-4-1-2-5-6(3-4)11-12-10-5/h1-3,10-12H,(H3,8,9,13)
InChIKeyZTCZLJGCMDJHHD-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.60
Rot. Bonds1

About 2,3-dihydro-1H-benzotriazol-5-ylthiourea

2,3-dihydro-1H-benzotriazol-5-ylthiourea (PubChem CID 71588530) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 2,3-dihydro-1H-benzotriazol-5-ylthiourea.

Molecular Properties

Compound Name2,3-dihydro-1H-benzotriazol-5-ylthiourea
PubChem CID71588530
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name2,3-dihydro-1H-benzotriazol-5-ylthiourea
SMILESNC(=S)Nc1ccc2c(c1)NNN2
InChIInChI=1S/C7H9N5S/c8-7(13)9-4-1-2-5-6(3-4)11-12-10-5/h1-3,10-12H,(H3,8,9,13)
InChIKeyZTCZLJGCMDJHHD-UHFFFAOYSA-N
XLogP0.60
TPSA74.14 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.60
H-Bond Donors ≤ 55
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 2,3-dihydro-1H-benzotriazol-5-ylthiourea?
The IUPAC name of 2,3-dihydro-1H-benzotriazol-5-ylthiourea (CID 71588530) is 2,3-dihydro-1H-benzotriazol-5-ylthiourea.
What is the SMILES notation for 2,3-dihydro-1H-benzotriazol-5-ylthiourea?
The canonical SMILES for 2,3-dihydro-1H-benzotriazol-5-ylthiourea is NC(=S)Nc1ccc2c(c1)NNN2.
What is the InChIKey of 2,3-dihydro-1H-benzotriazol-5-ylthiourea?
The InChIKey is ZTCZLJGCMDJHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c8-7(13)9-4-1-2-5-6(3-4)11-12-10-5/h1-3,10-12H,(H3,8,9,13).
What are the key properties of 2,3-dihydro-1H-benzotriazol-5-ylthiourea?
2,3-dihydro-1H-benzotriazol-5-ylthiourea has a molecular weight of 195.25 g/mol, XLogP of 0.60, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-benzotriazol-5-ylthiourea is sourced from PubChem (CID 71588530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).