1-(4-methylanilino)-3-phenoxypropane-2-thiol

C16H19NOS — CID 175162924

IUPAC1-(4-methylanilino)-3-phenoxypropane-2-thiol
SMILESCc1ccc(NCC(S)COc2ccccc2)cc1
InChIInChI=1S/C16H19NOS/c1-13-7-9-14(10-8-13)17-11-16(19)12-18-15-5-3-2-4-6-15/h2-10,16-17,19H,11-12H2,1H3
InChIKeyZXSINIXMWULPDR-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.78
Rot. Bonds6

About 1-(4-methylanilino)-3-phenoxypropane-2-thiol

1-(4-methylanilino)-3-phenoxypropane-2-thiol (PubChem CID 175162924) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(4-methylanilino)-3-phenoxypropane-2-thiol.

Molecular Properties

Compound Name1-(4-methylanilino)-3-phenoxypropane-2-thiol
PubChem CID175162924
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name1-(4-methylanilino)-3-phenoxypropane-2-thiol
SMILESCc1ccc(NCC(S)COc2ccccc2)cc1
InChIInChI=1S/C16H19NOS/c1-13-7-9-14(10-8-13)17-11-16(19)12-18-15-5-3-2-4-6-15/h2-10,16-17,19H,11-12H2,1H3
InChIKeyZXSINIXMWULPDR-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.78
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-(4-methylphenoxy)propane-2-thiol
CID 172698762
[(2S)-3-phenoxy-2-sulfanylpropyl]urea
CID 1275345
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
3-anilinopropane-1,2-dithiol
CID 71362125
4-(2-methylpropoxy)-N-(2-methylpropyl)aniline
CID 83946363
ethyl 3-(4-methylanilino)-2-phenylpropanoate
CID 3694385
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
1-(3,5-dimethylanilino)-3-(4-methylphenoxy)propan-2-ol
CID 60720370
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
N-[4-(4-methylphenoxy)butyl]aniline
CID 82096490
N-[2-(4-methylphenoxy)propyl]-4-propoxyaniline
CID 54799010

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylanilino)-3-phenoxypropane-2-thiol?
The IUPAC name of 1-(4-methylanilino)-3-phenoxypropane-2-thiol (CID 175162924) is 1-(4-methylanilino)-3-phenoxypropane-2-thiol.
What is the SMILES notation for 1-(4-methylanilino)-3-phenoxypropane-2-thiol?
The canonical SMILES for 1-(4-methylanilino)-3-phenoxypropane-2-thiol is Cc1ccc(NCC(S)COc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylanilino)-3-phenoxypropane-2-thiol?
The InChIKey is ZXSINIXMWULPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-13-7-9-14(10-8-13)17-11-16(19)12-18-15-5-3-2-4-6-15/h2-10,16-17,19H,11-12H2,1H3.
What are the key properties of 1-(4-methylanilino)-3-phenoxypropane-2-thiol?
1-(4-methylanilino)-3-phenoxypropane-2-thiol has a molecular weight of 273.40 g/mol, XLogP of 3.78, 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-phenoxypropane-2-thiol is sourced from PubChem (CID 175162924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).