2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea

C10H14N4S — CID 169358275

IUPAC2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea
SMILESNC(=S)Nc1ccc2c(c1)CNCCN2
InChIInChI=1S/C10H14N4S/c11-10(15)14-8-1-2-9-7(5-8)6-12-3-4-13-9/h1-2,5,12-13H,3-4,6H2,(H3,11,14,15)
InChIKeyRWUKKXWJSMOJFX-UHFFFAOYSA-N
MW222.32 g/mol
LogP0.86
Rot. Bonds1

About 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea

2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea (PubChem CID 169358275) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea
PubChem CID169358275
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea
SMILESNC(=S)Nc1ccc2c(c1)CNCCN2
InChIInChI=1S/C10H14N4S/c11-10(15)14-8-1-2-9-7(5-8)6-12-3-4-13-9/h1-2,5,12-13H,3-4,6H2,(H3,11,14,15)
InChIKeyRWUKKXWJSMOJFX-UHFFFAOYSA-N
XLogP0.86
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea?
The IUPAC name of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea (CID 169358275) is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea is NC(=S)Nc1ccc2c(c1)CNCCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea?
The InChIKey is RWUKKXWJSMOJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c11-10(15)14-8-1-2-9-7(5-8)6-12-3-4-13-9/h1-2,5,12-13H,3-4,6H2,(H3,11,14,15).
What are the key properties of 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea?
2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea has a molecular weight of 222.32 g/mol, XLogP of 0.86, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea is sourced from PubChem (CID 169358275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).