1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione

C18H29NS — CID 147695400

IUPAC1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione
SMILESCC(C)(C)CC(=S)Cc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C18H29NS/c1-17(2,3)12-16(20)11-14-7-9-15(10-8-14)13-19-18(4,5)6/h7-10,19H,11-13H2,1-6H3
InChIKeyGRUKTLHHWFZWSC-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.92
Rot. Bonds5

About 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione

1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione (PubChem CID 147695400) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione.

Molecular Properties

Compound Name1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione
PubChem CID147695400
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione
SMILESCC(C)(C)CC(=S)Cc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C18H29NS/c1-17(2,3)12-16(20)11-14-7-9-15(10-8-14)13-19-18(4,5)6/h7-10,19H,11-13H2,1-6H3
InChIKeyGRUKTLHHWFZWSC-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione?
The IUPAC name of 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione (CID 147695400) is 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione.
What is the SMILES notation for 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione?
The canonical SMILES for 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione is CC(C)(C)CC(=S)Cc1ccc(CNC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione?
The InChIKey is GRUKTLHHWFZWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-17(2,3)12-16(20)11-14-7-9-15(10-8-14)13-19-18(4,5)6/h7-10,19H,11-13H2,1-6H3.
What are the key properties of 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione?
1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione has a molecular weight of 291.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(tert-butylamino)methyl]phenyl]-4,4-dimethylpentane-2-thione is sourced from PubChem (CID 147695400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).