(6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate

C8H10ClN5S — CID 11995631

IUPAC(6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(Cl)nc1
InChIInChI=1S/C8H10ClN5S/c9-6-2-1-5(3-13-6)4-15-8(12)14-7(10)11/h1-3H,4H2,(H5,10,11,12,14)
InChIKeyKWQWMPVDDZEAHE-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.18
Rot. Bonds2

About (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate

(6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995631) has the molecular formula C8H10ClN5S and a molecular weight of 243.72 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995631
Molecular FormulaC8H10ClN5S
Molecular Weight243.72 g/mol
Exact Mass243.03
IUPAC Name(6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(Cl)nc1
InChIInChI=1S/C8H10ClN5S/c9-6-2-1-5(3-13-6)4-15-8(12)14-7(10)11/h1-3H,4H2,(H5,10,11,12,14)
InChIKeyKWQWMPVDDZEAHE-UHFFFAOYSA-N
XLogP1.18
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 11995631) is (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is KWQWMPVDDZEAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5S/c9-6-2-1-5(3-13-6)4-15-8(12)14-7(10)11/h1-3H,4H2,(H5,10,11,12,14).
What are the key properties of (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate?
(6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 243.72 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).