(2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate

C15H15ClN2S — CID 134850364

IUPAC(2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
SMILESCN(C)/C(=N\c1ccccc1)Sc1ccccc1Cl
InChIInChI=1S/C15H15ClN2S/c1-18(2)15(17-12-8-4-3-5-9-12)19-14-11-7-6-10-13(14)16/h3-11H,1-2H3/b17-15+
InChIKeyYDLJVKAUSWQDQS-BMRADRMJSA-N
MW290.82 g/mol
LogP4.68
Rot. Bonds2

About (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate

(2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate (PubChem CID 134850364) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
PubChem CID134850364
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name(2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
SMILESCN(C)/C(=N\c1ccccc1)Sc1ccccc1Cl
InChIInChI=1S/C15H15ClN2S/c1-18(2)15(17-12-8-4-3-5-9-12)19-14-11-7-6-10-13(14)16/h3-11H,1-2H3/b17-15+
InChIKeyYDLJVKAUSWQDQS-BMRADRMJSA-N
XLogP4.68
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The IUPAC name of (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate (CID 134850364) is (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate.
What is the SMILES notation for (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The canonical SMILES for (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate is CN(C)/C(=N\c1ccccc1)Sc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The InChIKey is YDLJVKAUSWQDQS-BMRADRMJSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-18(2)15(17-12-8-4-3-5-9-12)19-14-11-7-6-10-13(14)16/h3-11H,1-2H3/b17-15+.
What are the key properties of (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
(2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate has a molecular weight of 290.82 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) N,N-dimethyl-N'-phenylcarbamimidothioate is sourced from PubChem (CID 134850364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).