methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate

C11H12ClN3S3 — CID 89106282

IUPACmethyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate
SMILESCSC(=S)N=C1SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3S3/c1-17-11(16)14-10-15(4-5-18-10)7-8-2-3-9(12)13-6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyZGHAQDGSECRVOK-UHFFFAOYSA-N
MW317.89 g/mol
LogP3.29
Rot. Bonds2

About methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate

methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate (PubChem CID 89106282) has the molecular formula C11H12ClN3S3 and a molecular weight of 317.89 g/mol. Its IUPAC name is methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate
PubChem CID89106282
Molecular FormulaC11H12ClN3S3
Molecular Weight317.89 g/mol
Exact Mass316.99
IUPAC Namemethyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate
SMILESCSC(=S)N=C1SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3S3/c1-17-11(16)14-10-15(4-5-18-10)7-8-2-3-9(12)13-6-8/h2-3,6H,4-5,7H2,1H3
InChIKeyZGHAQDGSECRVOK-UHFFFAOYSA-N
XLogP3.29
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate?
The IUPAC name of methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate (CID 89106282) is methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate.
What is the SMILES notation for methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate?
The canonical SMILES for methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate is CSC(=S)N=C1SCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate?
The InChIKey is ZGHAQDGSECRVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S3/c1-17-11(16)14-10-15(4-5-18-10)7-8-2-3-9(12)13-6-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate?
methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate has a molecular weight of 317.89 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamodithioate is sourced from PubChem (CID 89106282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).