4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide

C15H22ClN3S2 — CID 132507022

IUPAC4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide
SMILESCCN(CC)C(=S)c1cncc(C(=S)N(CC)CC)c1Cl
InChIInChI=1S/C15H22ClN3S2/c1-5-18(6-2)14(20)11-9-17-10-12(13(11)16)15(21)19(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKeyPKSHWBWNXYKJDZ-UHFFFAOYSA-N
MW343.95 g/mol
LogP3.77
Rot. Bonds6

About 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide

4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide (PubChem CID 132507022) has the molecular formula C15H22ClN3S2 and a molecular weight of 343.95 g/mol. Its IUPAC name is 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide.

Molecular Properties

Compound Name4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide
PubChem CID132507022
Molecular FormulaC15H22ClN3S2
Molecular Weight343.95 g/mol
Exact Mass343.09
IUPAC Name4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide
SMILESCCN(CC)C(=S)c1cncc(C(=S)N(CC)CC)c1Cl
InChIInChI=1S/C15H22ClN3S2/c1-5-18(6-2)14(20)11-9-17-10-12(13(11)16)15(21)19(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKeyPKSHWBWNXYKJDZ-UHFFFAOYSA-N
XLogP3.77
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.95
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate
CID 142771354
N,N-diethyl-2-methyl-4-propylbenzenecarbothioamide
CID 87541201
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-N-ethylpyridine-4-carboxamide
CID 66464783
N,N-diethylcarbamodithioate
CID 28343
4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 114233075
4-chloro-N-[3-(diethylamino)propyl]-N-ethylpyridine-3-carboxamide
CID 102992707
2-[(6-chloropyrazin-2-yl)-methylamino]-N,N-diethylacetamide
CID 54943266
ethyl 2-[(4-chloropyridine-3-carbonyl)-ethylamino]acetate
CID 81227208
CID 171395735
CID 171395735
tris(N,N-diethylcarbamodithioate);ruthenium(3+)
CID 101036652
CID 19880505
CID 19880505
3-chloro-N-ethyl-N-propylpyridine-4-carboxamide
CID 66463826

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide?
The IUPAC name of 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide (CID 132507022) is 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide.
What is the SMILES notation for 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide?
The canonical SMILES for 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide is CCN(CC)C(=S)c1cncc(C(=S)N(CC)CC)c1Cl.
What is the InChIKey of 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide?
The InChIKey is PKSHWBWNXYKJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S2/c1-5-18(6-2)14(20)11-9-17-10-12(13(11)16)15(21)19(7-3)8-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide?
4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide has a molecular weight of 343.95 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N,3-N,5-N,5-N-tetraethylpyridine-3,5-dicarbothioamide is sourced from PubChem (CID 132507022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).