1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea

C10H12N4S2 — CID 126002712

IUPAC1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc2snnc2c1
InChIInChI=1S/C10H12N4S2/c1-6(2)11-10(15)12-7-3-4-9-8(5-7)13-14-16-9/h3-6H,1-2H3,(H2,11,12,15)
InChIKeyKXLPRNQHEGOBNK-UHFFFAOYSA-N
MW252.37 g/mol
LogP2.39
Rot. Bonds2

About 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea

1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea (PubChem CID 126002712) has the molecular formula C10H12N4S2 and a molecular weight of 252.37 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea
PubChem CID126002712
Molecular FormulaC10H12N4S2
Molecular Weight252.37 g/mol
Exact Mass252.05
IUPAC Name1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc2snnc2c1
InChIInChI=1S/C10H12N4S2/c1-6(2)11-10(15)12-7-3-4-9-8(5-7)13-14-16-9/h3-6H,1-2H3,(H2,11,12,15)
InChIKeyKXLPRNQHEGOBNK-UHFFFAOYSA-N
XLogP2.39
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
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 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea (CID 126002712) is 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccc2snnc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea?
The InChIKey is KXLPRNQHEGOBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S2/c1-6(2)11-10(15)12-7-3-4-9-8(5-7)13-14-16-9/h3-6H,1-2H3,(H2,11,12,15).
What are the key properties of 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea?
1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea has a molecular weight of 252.37 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-5-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 126002712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).