(6-chloro-3-pyridinyl)methylcarbamodithioic acid

C7H7ClN2S2 — CID 11807317

IUPAC(6-chloro-3-pyridinyl)methylcarbamodithioic acid
SMILESS=C(S)NCc1ccc(Cl)nc1
InChIInChI=1S/C7H7ClN2S2/c8-6-2-1-5(3-9-6)4-10-7(11)12/h1-3H,4H2,(H2,10,11,12)
InChIKeyIULBGNADLLKCKN-UHFFFAOYSA-N
MW218.73 g/mol
LogP2.04
Rot. Bonds2

About (6-chloro-3-pyridinyl)methylcarbamodithioic acid

(6-chloro-3-pyridinyl)methylcarbamodithioic acid (PubChem CID 11807317) has the molecular formula C7H7ClN2S2 and a molecular weight of 218.73 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methylcarbamodithioic acid.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methylcarbamodithioic acid
PubChem CID11807317
Molecular FormulaC7H7ClN2S2
Molecular Weight218.73 g/mol
Exact Mass217.97
IUPAC Name(6-chloro-3-pyridinyl)methylcarbamodithioic acid
SMILESS=C(S)NCc1ccc(Cl)nc1
InChIInChI=1S/C7H7ClN2S2/c8-6-2-1-5(3-9-6)4-10-7(11)12/h1-3H,4H2,(H2,10,11,12)
InChIKeyIULBGNADLLKCKN-UHFFFAOYSA-N
XLogP2.04
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 163533915
CID 163533915
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
CID 11807316
N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
CID 90853819
(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
CID 87549308
(6-chloro-3-pyridinyl)methylhydrazine;hydrochloride
CID 53229944
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile
CID 1275941
(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine
CID 143694179
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methylcarbamodithioic acid?
The IUPAC name of (6-chloro-3-pyridinyl)methylcarbamodithioic acid (CID 11807317) is (6-chloro-3-pyridinyl)methylcarbamodithioic acid.
What is the SMILES notation for (6-chloro-3-pyridinyl)methylcarbamodithioic acid?
The canonical SMILES for (6-chloro-3-pyridinyl)methylcarbamodithioic acid is S=C(S)NCc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methylcarbamodithioic acid?
The InChIKey is IULBGNADLLKCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2S2/c8-6-2-1-5(3-9-6)4-10-7(11)12/h1-3H,4H2,(H2,10,11,12).
What are the key properties of (6-chloro-3-pyridinyl)methylcarbamodithioic acid?
(6-chloro-3-pyridinyl)methylcarbamodithioic acid has a molecular weight of 218.73 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methylcarbamodithioic acid is sourced from PubChem (CID 11807317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).