1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea

C14H12ClN5S — CID 163367313

IUPAC1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C14H12ClN5S/c1-16-14(21)17-10-4-7-12-13(8-10)19-20(18-12)11-5-2-9(15)3-6-11/h2-8H,1H3,(H2,16,17,21)
InChIKeyXIFIPZVBKASDQB-UHFFFAOYSA-N
MW317.81 g/mol
LogP2.99
Rot. Bonds2

About 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea

1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea (PubChem CID 163367313) has the molecular formula C14H12ClN5S and a molecular weight of 317.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea
PubChem CID163367313
Molecular FormulaC14H12ClN5S
Molecular Weight317.81 g/mol
Exact Mass317.05
IUPAC Name1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C14H12ClN5S/c1-16-14(21)17-10-4-7-12-13(8-10)19-20(18-12)11-5-2-9(15)3-6-11/h2-8H,1H3,(H2,16,17,21)
InChIKeyXIFIPZVBKASDQB-UHFFFAOYSA-N
XLogP2.99
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.99
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-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea (CID 163367313) is 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea is CNC(=S)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea?
The InChIKey is XIFIPZVBKASDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5S/c1-16-14(21)17-10-4-7-12-13(8-10)19-20(18-12)11-5-2-9(15)3-6-11/h2-8H,1H3,(H2,16,17,21).
What are the key properties of 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea?
1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea has a molecular weight of 317.81 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)benzotriazol-5-yl]-3-methylthiourea is sourced from PubChem (CID 163367313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).