[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride

C13H14ClN3O3S — CID 163210137

IUPAC[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride
SMILESCSc1cc(Oc2ccnc(NC(=O)O)c2)ccc1N.Cl
InChIInChI=1S/C13H13N3O3S.ClH/c1-20-11-6-8(2-3-10(11)14)19-9-4-5-15-12(7-9)16-13(17)18;/h2-7H,14H2,1H3,(H,15,16)(H,17,18);1H
InChIKeyLQVWEVUETJVHHI-UHFFFAOYSA-N
MW327.79 g/mol
LogP3.69
Rot. Bonds4

About [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride

[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride (PubChem CID 163210137) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride
PubChem CID163210137
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride
SMILESCSc1cc(Oc2ccnc(NC(=O)O)c2)ccc1N.Cl
InChIInChI=1S/C13H13N3O3S.ClH/c1-20-11-6-8(2-3-10(11)14)19-9-4-5-15-12(7-9)16-13(17)18;/h2-7H,14H2,1H3,(H,15,16)(H,17,18);1H
InChIKeyLQVWEVUETJVHHI-UHFFFAOYSA-N
XLogP3.69
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
CID 155586262
benzyl N-[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamate;hydrochloride
CID 155586385
4-(4-amino-3-methylphenoxy)-N-methylpyridine-2-carboxamide;hydrochloride
CID 66746840
(2R)-2-amino-N-[4-(3-methoxy-4-methylphenoxy)-2-pyridinyl]butanamide
CID 146264472
8-(4-amino-3-methylsulfanylphenoxy)-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one
CID 46901092
N-[4-[4-(methylamino)phenoxy]-2-pyridinyl]acetamide
CID 138528462
methyl 4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylate
CID 23153051
[4-[3-fluoro-4-[[3-(4-fluoroanilino)-3-oxopropanoyl]amino]phenoxy]-2-pyridinyl]carbamic acid
CID 23153247
N-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-1-methylpiperidine-4-carboxamide
CID 89363606
N-[4-(3-fluorophenoxy)-2-pyridinyl]acetamide
CID 141205782
1-[4-(4-amino-2,3-dimethylphenoxy)-2-pyridinyl]-3-cyclopropylurea
CID 164899632
2-amino-N-(4-naphthalen-2-yloxy-2-pyridinyl)acetamide
CID 146265187

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride?
The IUPAC name of [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride (CID 163210137) is [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride.
What is the SMILES notation for [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride?
The canonical SMILES for [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride is CSc1cc(Oc2ccnc(NC(=O)O)c2)ccc1N.Cl.
What is the InChIKey of [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride?
The InChIKey is LQVWEVUETJVHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S.ClH/c1-20-11-6-8(2-3-10(11)14)19-9-4-5-15-12(7-9)16-13(17)18;/h2-7H,14H2,1H3,(H,15,16)(H,17,18);1H.
What are the key properties of [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride?
[4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride has a molecular weight of 327.79 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-3-methylsulfanylphenoxy)-2-pyridinyl]carbamic acid;hydrochloride is sourced from PubChem (CID 163210137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).