4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine

C11H19ClN2S — CID 162521618

IUPAC4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine
SMILESCCCNCC.Nc1ccc(S)c(Cl)c1
InChIInChI=1S/C6H6ClNS.C5H13N/c7-5-3-4(8)1-2-6(5)9;1-3-5-6-4-2/h1-3,9H,8H2;6H,3-5H2,1-2H3
InChIKeyAZAZYKXJGDROGZ-UHFFFAOYSA-N
MW246.81 g/mol
LogP3.22
Rot. Bonds3

About 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine

4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine (PubChem CID 162521618) has the molecular formula C11H19ClN2S and a molecular weight of 246.81 g/mol. Its IUPAC name is 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine.

Molecular Properties

Compound Name4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine
PubChem CID162521618
Molecular FormulaC11H19ClN2S
Molecular Weight246.81 g/mol
Exact Mass246.10
IUPAC Name4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine
SMILESCCCNCC.Nc1ccc(S)c(Cl)c1
InChIInChI=1S/C6H6ClNS.C5H13N/c7-5-3-4(8)1-2-6(5)9;1-3-5-6-4-2/h1-3,9H,8H2;6H,3-5H2,1-2H3
InChIKeyAZAZYKXJGDROGZ-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.81
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-Amino-2-chlorobenzenethiol
CID 13519352
4-amino-2-chloro-N-ethylbenzene-1-sulfonamide
CID 29043473
4-amino-N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61104925
4-Chloro-2-[3-(dimethylamino)propylamino]benzenethiol
CID 19428290
4-Amino-2-chloro-N,N-dimethylbenzene-1-sulfonamide
CID 30056262
3-Chloro-5-(ethylamino)benzenethiol
CID 68397146
3-chloroaniline;N-methylmethanamine
CID 69482873
3-Chloroaniline;piperidine
CID 69484103
(4-Amino-2-chlorophenyl) thiohypochlorite
CID 88247643
2-Chloro-4-(4-methylpiperazin-1-yl)benzenethiol
CID 123332792
4-[(4-Amino-3-methylcyclohexa-1,5-dien-1-yl)disulfanyl]-3-chloroaniline
CID 137448702
3-Chloro-4-(1-methylpiperidin-4-yl)sulfanylaniline;ethane
CID 142266599

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine?
The IUPAC name of 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine (CID 162521618) is 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine.
What is the SMILES notation for 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine?
The canonical SMILES for 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine is CCCNCC.Nc1ccc(S)c(Cl)c1.
What is the InChIKey of 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine?
The InChIKey is AZAZYKXJGDROGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNS.C5H13N/c7-5-3-4(8)1-2-6(5)9;1-3-5-6-4-2/h1-3,9H,8H2;6H,3-5H2,1-2H3.
What are the key properties of 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine?
4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine has a molecular weight of 246.81 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chlorobenzenethiol;N-ethylpropan-1-amine is sourced from PubChem (CID 162521618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).