methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate

C13H15ClN4S — CID 1482467

IUPACmethyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H15ClN4S/c1-19-13(16-10-15)18-7-5-17(6-8-18)12-4-2-3-11(14)9-12/h2-4,9H,5-8H2,1H3/b16-13-
InChIKeyCMSOERODYKCNHG-SSZFMOIBSA-N
MW294.81 g/mol
LogP2.66
Rot. Bonds1

About methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate

methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate (PubChem CID 1482467) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate
PubChem CID1482467
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Namemethyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H15ClN4S/c1-19-13(16-10-15)18-7-5-17(6-8-18)12-4-2-3-11(14)9-12/h2-4,9H,5-8H2,1H3/b16-13-
InChIKeyCMSOERODYKCNHG-SSZFMOIBSA-N
XLogP2.66
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate?
The IUPAC name of methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate (CID 1482467) is methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate is CS/C(=N\C#N)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate?
The InChIKey is CMSOERODYKCNHG-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-19-13(16-10-15)18-7-5-17(6-8-18)12-4-2-3-11(14)9-12/h2-4,9H,5-8H2,1H3/b16-13-.
What are the key properties of methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate?
methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate has a molecular weight of 294.81 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-N-cyanopiperazine-1-carboximidothioate is sourced from PubChem (CID 1482467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).