N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide

C18H19ClN6S3 — CID 54115598

IUPACN-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
SMILESN#CC(C#N)/C(=N\CCSCc1nccs1)NCCSCc1ncccc1Cl
InChIInChI=1S/C18H19ClN6S3/c19-15-2-1-3-22-16(15)12-26-7-4-24-18(14(10-20)11-21)25-5-8-27-13-17-23-6-9-28-17/h1-3,6,9,14H,4-5,7-8,12-13H2,(H,24,25)
InChIKeyNKCXVMLMSHRHBC-UHFFFAOYSA-N
MW451.05 g/mol
LogP4.01
Rot. Bonds11

About N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide

N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide (PubChem CID 54115598) has the molecular formula C18H19ClN6S3 and a molecular weight of 451.05 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
PubChem CID54115598
Molecular FormulaC18H19ClN6S3
Molecular Weight451.05 g/mol
Exact Mass450.05
IUPAC NameN-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
SMILESN#CC(C#N)/C(=N\CCSCc1nccs1)NCCSCc1ncccc1Cl
InChIInChI=1S/C18H19ClN6S3/c19-15-2-1-3-22-16(15)12-26-7-4-24-18(14(10-20)11-21)25-5-8-27-13-17-23-6-9-28-17/h1-3,6,9,14H,4-5,7-8,12-13H2,(H,24,25)
InChIKeyNKCXVMLMSHRHBC-UHFFFAOYSA-N
XLogP4.01
TPSA97.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.05
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(benzenesulfonyl)-1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623819
3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
CID 70541836
1-[2-[[N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]-3-cyano-2-methylguanidine
CID 54216108
2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 54304952
methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate
CID 20509956
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3,4-thiadiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70623595
2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 20567731
1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 173446355
2-(3,4-dichlorophenyl)sulfonyl-N-prop-2-ynyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 135970844
1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54395031
1-N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2-nitro-1-N'-(2,2,2-trifluoroethyl)ethene-1,1-diamine
CID 70508656
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54003257

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The IUPAC name of N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide (CID 54115598) is N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide.
What is the SMILES notation for N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The canonical SMILES for N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide is N#CC(C#N)/C(=N\CCSCc1nccs1)NCCSCc1ncccc1Cl.
What is the InChIKey of N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
The InChIKey is NKCXVMLMSHRHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6S3/c19-15-2-1-3-22-16(15)12-26-7-4-24-18(14(10-20)11-21)25-5-8-27-13-17-23-6-9-28-17/h1-3,6,9,14H,4-5,7-8,12-13H2,(H,24,25).
What are the key properties of N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide?
N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide has a molecular weight of 451.05 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-2,2-dicyano-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide is sourced from PubChem (CID 54115598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).