[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol

C14H23NOS — CID 115228565

IUPAC[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol
SMILESCC(C)Oc1ccc(C(C)(C)CNCS)cc1
InChIInChI=1S/C14H23NOS/c1-11(2)16-13-7-5-12(6-8-13)14(3,4)9-15-10-17/h5-8,11,15,17H,9-10H2,1-4H3
InChIKeyHEEPGQHNIREFGM-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.23
Rot. Bonds6

About [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol

[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol (PubChem CID 115228565) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol.

Molecular Properties

Compound Name[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol
PubChem CID115228565
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol
SMILESCC(C)Oc1ccc(C(C)(C)CNCS)cc1
InChIInChI=1S/C14H23NOS/c1-11(2)16-13-7-5-12(6-8-13)14(3,4)9-15-10-17/h5-8,11,15,17H,9-10H2,1-4H3
InChIKeyHEEPGQHNIREFGM-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]methanediamine
CID 115226389
2-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]acetaldehyde
CID 115223542
3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
CID 115231351
2,4-dimethyl-N-propan-2-yl-4-(4-propan-2-yloxyphenyl)pentan-2-amine
CID 166818197
1-(4-bromo-2-methylpentan-2-yl)-4-propan-2-yloxybenzene
CID 64715385
2-(4-propan-2-yloxyphenyl)propane-1,2-diamine
CID 116855579
N'-[2-(4-ethoxyphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227480
N-ethyl-2-methyl-2-[4-(2-methylpropoxy)phenyl]propan-1-amine
CID 62595361
1-(2-methyl-2-phenylpropyl)-3-(4-propan-2-yloxyphenyl)urea
CID 113213293
1-N-[2-(4-ethoxyphenyl)-2-methylpropyl]propane-1,2-diamine
CID 115197050
3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
CID 115225311
4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenol
CID 21466220

Frequently Asked Questions

What is the IUPAC name of [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol?
The IUPAC name of [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol (CID 115228565) is [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol.
What is the SMILES notation for [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol?
The canonical SMILES for [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol is CC(C)Oc1ccc(C(C)(C)CNCS)cc1.
What is the InChIKey of [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol?
The InChIKey is HEEPGQHNIREFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11(2)16-13-7-5-12(6-8-13)14(3,4)9-15-10-17/h5-8,11,15,17H,9-10H2,1-4H3.
What are the key properties of [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol?
[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol has a molecular weight of 253.41 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]methanethiol is sourced from PubChem (CID 115228565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).