methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate

C10H14ClN3S2 — CID 20509956

IUPACmethyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCSCc1ncccc1Cl
InChIInChI=1S/C10H14ClN3S2/c1-15-10(12)14-5-6-16-7-9-8(11)3-2-4-13-9/h2-4H,5-7H2,1H3,(H2,12,14)
InChIKeyNKEDSIZVDFKLRZ-UHFFFAOYSA-N
MW275.83 g/mol
LogP2.65
Rot. Bonds5

About methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate

methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate (PubChem CID 20509956) has the molecular formula C10H14ClN3S2 and a molecular weight of 275.83 g/mol. Its IUPAC name is methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate
PubChem CID20509956
Molecular FormulaC10H14ClN3S2
Molecular Weight275.83 g/mol
Exact Mass275.03
IUPAC Namemethyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate
SMILESCS/C(N)=N\CCSCc1ncccc1Cl
InChIInChI=1S/C10H14ClN3S2/c1-15-10(12)14-5-6-16-7-9-8(11)3-2-4-13-9/h2-4H,5-7H2,1H3,(H2,12,14)
InChIKeyNKEDSIZVDFKLRZ-UHFFFAOYSA-N
XLogP2.65
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate?
The IUPAC name of methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate (CID 20509956) is methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate?
The canonical SMILES for methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate is CS/C(N)=N\CCSCc1ncccc1Cl.
What is the InChIKey of methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate?
The InChIKey is NKEDSIZVDFKLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S2/c1-15-10(12)14-5-6-16-7-9-8(11)3-2-4-13-9/h2-4H,5-7H2,1H3,(H2,12,14).
What are the key properties of methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate?
methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate has a molecular weight of 275.83 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate is sourced from PubChem (CID 20509956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).