N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine

C19H25NS — CID 143221817

IUPACN-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine
SMILESCC(C)(C)c1ccc(SNCCCc2ccccc2)cc1
InChIInChI=1S/C19H25NS/c1-19(2,3)17-11-13-18(14-12-17)21-20-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14,20H,7,10,15H2,1-3H3
InChIKeySTCFTMKWDNAVDY-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.21
Rot. Bonds6

About N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine

N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine (PubChem CID 143221817) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine
PubChem CID143221817
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC NameN-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine
SMILESCC(C)(C)c1ccc(SNCCCc2ccccc2)cc1
InChIInChI=1S/C19H25NS/c1-19(2,3)17-11-13-18(14-12-17)21-20-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14,20H,7,10,15H2,1-3H3
InChIKeySTCFTMKWDNAVDY-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(4-phenylbutyl)aniline
CID 114333099
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
N-(4-tert-butylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005056
2-tert-butyl-N-(3-phenylpropyl)aniline
CID 39366741
1-tert-butyl-4-(3-phenylpropylsulfonylmethyl)benzene
CID 52541496
(E)-3-(4-tert-butylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 6278792
2-[(4-tert-butylphenyl)methylamino]-N-(3-phenylpropyl)acetamide
CID 118398481
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
3-[(4-tert-butylphenyl)sulfonylamino]-N-(3-phenylpropyl)propanamide
CID 35806909
3-(4-tert-butylphenyl)-N-propylpropan-1-amine
CID 62528827
N-tert-butylsulfanyl-2-phenylethanamine
CID 144575358
N-(3-phenylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 60631694

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine?
The IUPAC name of N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine (CID 143221817) is N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine?
The canonical SMILES for N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine is CC(C)(C)c1ccc(SNCCCc2ccccc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine?
The InChIKey is STCFTMKWDNAVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-19(2,3)17-11-13-18(14-12-17)21-20-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14,20H,7,10,15H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine?
N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine has a molecular weight of 299.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine is sourced from PubChem (CID 143221817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).