methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate

C14H12ClF3N4O2S2 — CID 3750787

IUPACmethyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate
SMILESCSC(=NS(=O)(=O)c1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N4O2S2/c1-25-13(22-26(23,24)10-5-3-2-4-6-10)21-20-12-11(15)7-9(8-19-12)14(16,17)18/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyZEZOISMVICSVFF-UHFFFAOYSA-N
MW424.86 g/mol
LogP3.78
Rot. Bonds4

About methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate

methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate (PubChem CID 3750787) has the molecular formula C14H12ClF3N4O2S2 and a molecular weight of 424.86 g/mol. Its IUPAC name is methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate
PubChem CID3750787
Molecular FormulaC14H12ClF3N4O2S2
Molecular Weight424.86 g/mol
Exact Mass424.00
IUPAC Namemethyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate
SMILESCSC(=NS(=O)(=O)c1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N4O2S2/c1-25-13(22-26(23,24)10-5-3-2-4-6-10)21-20-12-11(15)7-9(8-19-12)14(16,17)18/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyZEZOISMVICSVFF-UHFFFAOYSA-N
XLogP3.78
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,4-difluorobenzenesulfonohydrazide
CID 4851243
N-benzyl-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]benzenesulfonamide
CID 2800731
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide
CID 1476490
N-allyl-4-chloro-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylbenzenesulfonohydrazide
CID 1487243
N-allyl-2,5-dichloro-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylbenzenesulfonohydrazide
CID 3521948
N-allyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide
CID 4639971
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
CID 4851242
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-2-thiophenesulfonohydrazide
CID 1476867
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonohydrazide
CID 2741349
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbenzenesulfonamide
CID 2123604
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluoro-N'-methylbenzenesulfonohydrazide
CID 1476864
4-chloro-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylbenzenesulfonohydrazide
CID 1487239

Frequently Asked Questions

What is the IUPAC name of methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate?
The IUPAC name of methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate (CID 3750787) is methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate.
What is the SMILES notation for methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate?
The canonical SMILES for methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate is CSC(=NS(=O)(=O)c1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate?
The InChIKey is ZEZOISMVICSVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2S2/c1-25-13(22-26(23,24)10-5-3-2-4-6-10)21-20-12-11(15)7-9(8-19-12)14(16,17)18/h2-8H,1H3,(H,19,20)(H,21,22).
What are the key properties of methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate?
methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate has a molecular weight of 424.86 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamimidothioate is sourced from PubChem (CID 3750787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).