1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea

C17H19N5S — CID 3770689

IUPAC1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea
SMILESCC(C)C(NC(=S)Nc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H19N5S/c1-12(2)16(19-17(23)18-13-8-4-3-5-9-13)22-15-11-7-6-10-14(15)20-21-22/h3-12,16H,1-2H3,(H2,18,19,23)
InChIKeyZMUBOSOVLIJVLS-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.57
Rot. Bonds4

About 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea

1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea (PubChem CID 3770689) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea
PubChem CID3770689
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea
SMILESCC(C)C(NC(=S)Nc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C17H19N5S/c1-12(2)16(19-17(23)18-13-8-4-3-5-9-13)22-15-11-7-6-10-14(15)20-21-22/h3-12,16H,1-2H3,(H2,18,19,23)
InChIKeyZMUBOSOVLIJVLS-UHFFFAOYSA-N
XLogP3.57
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.57
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-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea?
The IUPAC name of 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea (CID 3770689) is 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea?
The canonical SMILES for 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea is CC(C)C(NC(=S)Nc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea?
The InChIKey is ZMUBOSOVLIJVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-12(2)16(19-17(23)18-13-8-4-3-5-9-13)22-15-11-7-6-10-14(15)20-21-22/h3-12,16H,1-2H3,(H2,18,19,23).
What are the key properties of 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea?
1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea has a molecular weight of 325.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzotriazol-1-yl)-2-methylpropyl]-3-phenylthiourea is sourced from PubChem (CID 3770689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).