S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate

C13H15ClN4OS — CID 146647514

IUPACS-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate
SMILESCSC(=O)N1CCN(c2cc(Cl)cc3[nH]ncc23)CC1
InChIInChI=1S/C13H15ClN4OS/c1-20-13(19)18-4-2-17(3-5-18)12-7-9(14)6-11-10(12)8-15-16-11/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyKSGHQWPLLAFSLM-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.82
Rot. Bonds1

About S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate

S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate (PubChem CID 146647514) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate.

Molecular Properties

Compound NameS-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate
PubChem CID146647514
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC NameS-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate
SMILESCSC(=O)N1CCN(c2cc(Cl)cc3[nH]ncc23)CC1
InChIInChI=1S/C13H15ClN4OS/c1-20-13(19)18-4-2-17(3-5-18)12-7-9(14)6-11-10(12)8-15-16-11/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyKSGHQWPLLAFSLM-UHFFFAOYSA-N
XLogP2.82
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate?
The IUPAC name of S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate (CID 146647514) is S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate.
What is the SMILES notation for S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate?
The canonical SMILES for S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate is CSC(=O)N1CCN(c2cc(Cl)cc3[nH]ncc23)CC1.
What is the InChIKey of S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate?
The InChIKey is KSGHQWPLLAFSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-20-13(19)18-4-2-17(3-5-18)12-7-9(14)6-11-10(12)8-15-16-11/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate?
S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate has a molecular weight of 310.81 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate is sourced from PubChem (CID 146647514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).