2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane

C22H36Cl2N4O3S2 — CID 162176748

IUPAC2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane
SMILESCCOCC.CCOCC.Nc1cc(=S)cc(Cl)[nH]1.Nc1cc(S[C@H]2CCOC2)cc(Cl)n1
InChIInChI=1S/C9H11ClN2OS.C5H5ClN2S.2C4H10O/c10-8-3-7(4-9(11)12-8)14-6-1-2-13-5-6;6-4-1-3(9)2-5(7)8-4;2*1-3-5-4-2/h3-4,6H,1-2,5H2,(H2,11,12);1-2H,(H3,7,8,9);2*3-4H2,1-2H3/t6-;;;/m0.../s1
InChIKeyZOMKCJUQRRDNOF-GSUNZCPGSA-N
MW539.60 g/mol
LogP6.26
Rot. Bonds6

About 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane

2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane (PubChem CID 162176748) has the molecular formula C22H36Cl2N4O3S2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane.

Molecular Properties

Compound Name2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane
PubChem CID162176748
Molecular FormulaC22H36Cl2N4O3S2
Molecular Weight539.60 g/mol
Exact Mass538.16
IUPAC Name2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane
SMILESCCOCC.CCOCC.Nc1cc(=S)cc(Cl)[nH]1.Nc1cc(S[C@H]2CCOC2)cc(Cl)n1
InChIInChI=1S/C9H11ClN2OS.C5H5ClN2S.2C4H10O/c10-8-3-7(4-9(11)12-8)14-6-1-2-13-5-6;6-4-1-3(9)2-5(7)8-4;2*1-3-5-4-2/h3-4,6H,1-2,5H2,(H2,11,12);1-2H,(H3,7,8,9);2*3-4H2,1-2H3/t6-;;;/m0.../s1
InChIKeyZOMKCJUQRRDNOF-GSUNZCPGSA-N
XLogP6.26
TPSA108.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(oxolan-3-ylsulfanyl)pyrimidin-2-amine
CID 126988373
6-chloro-4-(3,4-dihydro-2H-chromen-4-ylsulfanyl)pyridin-2-amine;6-chloro-4-(3,4-dihydro-2H-chromen-4-ylsulfonyl)pyridin-2-amine;ethoxyethane
CID 158970234
6-ethyl-2-(oxolan-3-yl)pyrimidin-4-amine
CID 62315273
6-chloro-2-(oxan-4-yl)pyrimidin-4-amine
CID 138039841
3-(4-bromophenyl)sulfanyloxolane
CID 77406303
3-chloro-2-(oxolan-3-ylsulfanyl)aniline
CID 63558962
4-methyl-5-(oxolan-3-ylsulfanyl)-1,3-thiazol-2-amine
CID 63558955
6-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]pyrimidin-4-amine
CID 115658056
5-(oxan-3-ylsulfanyl)pyridin-2-amine
CID 107134956
6-chloro-N-methyl-2-methylsulfanyl-N-(oxolan-3-yl)pyrimidin-4-amine
CID 82749005
6-chloro-2-methylsulfanyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
CID 80546827
6-chloro-3-ethoxy-4-[(3S)-3-methyloxan-4-yl]pyridazine
CID 118887110

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane?
The IUPAC name of 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane (CID 162176748) is 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane.
What is the SMILES notation for 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane?
The canonical SMILES for 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane is CCOCC.CCOCC.Nc1cc(=S)cc(Cl)[nH]1.Nc1cc(S[C@H]2CCOC2)cc(Cl)n1.
What is the InChIKey of 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane?
The InChIKey is ZOMKCJUQRRDNOF-GSUNZCPGSA-N. The full InChI is InChI=1S/C9H11ClN2OS.C5H5ClN2S.2C4H10O/c10-8-3-7(4-9(11)12-8)14-6-1-2-13-5-6;6-4-1-3(9)2-5(7)8-4;2*1-3-5-4-2/h3-4,6H,1-2,5H2,(H2,11,12);1-2H,(H3,7,8,9);2*3-4H2,1-2H3/t6-;;;/m0.../s1.
What are the key properties of 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane?
2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane has a molecular weight of 539.60 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-1H-pyridine-4-thione;6-chloro-4-[(3S)-oxolan-3-yl]sulfanylpyridin-2-amine;ethoxyethane is sourced from PubChem (CID 162176748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).