1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol

C17H21NOS — CID 172698762

IUPAC1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol
SMILESCc1ccc(NCC(S)COc2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NOS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19-16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12H2,1-2H3
InChIKeyCRFZKVZFPOGNQW-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.09
Rot. Bonds6

About 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol

1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol (PubChem CID 172698762) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol.

Molecular Properties

Compound Name1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol
PubChem CID172698762
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol
SMILESCc1ccc(NCC(S)COc2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NOS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19-16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12H2,1-2H3
InChIKeyCRFZKVZFPOGNQW-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylanilino)-3-phenoxypropane-2-thiol
CID 175162924
4-(2-methylpropoxy)-N-(2-methylpropyl)aniline
CID 83946363
1-(3,5-dimethylanilino)-3-(4-methylphenoxy)propan-2-ol
CID 60720370
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
N-[2-(4-methylphenoxy)propyl]-4-propoxyaniline
CID 54799010
3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
CID 168595338
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
4-hexoxy-N-[2-(4-methylphenoxy)propyl]aniline
CID 54798872
N-(2-methoxypropyl)-4-methylaniline
CID 102551518
N,N'-bis[4-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808031
(2R)-1-methoxy-3-(4-methylanilino)propan-2-ol
CID 1078645
(2S)-1-(4-methylanilino)propan-2-ol
CID 39236030

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol?
The IUPAC name of 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol (CID 172698762) is 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol.
What is the SMILES notation for 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol?
The canonical SMILES for 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol is Cc1ccc(NCC(S)COc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol?
The InChIKey is CRFZKVZFPOGNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-13-3-7-15(8-4-13)18-11-17(20)12-19-16-9-5-14(2)6-10-16/h3-10,17-18,20H,11-12H2,1-2H3.
What are the key properties of 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol?
1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol has a molecular weight of 287.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylanilino)-3-(4-methylphenoxy)propane-2-thiol is sourced from PubChem (CID 172698762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).