N-tert-butyl-3-phenylsulfanylpropan-1-imine

C13H19NS — CID 143037132

IUPACN-tert-butyl-3-phenylsulfanylpropan-1-imine
SMILESCC(C)(C)/N=C/CCSc1ccccc1
InChIInChI=1S/C13H19NS/c1-13(2,3)14-10-7-11-15-12-8-5-4-6-9-12/h4-6,8-10H,7,11H2,1-3H3/b14-10+
InChIKeyKVOCTBLJBFYYKK-GXDHUFHOSA-N
MW221.37 g/mol
LogP4.04
Rot. Bonds4

About N-tert-butyl-3-phenylsulfanylpropan-1-imine

N-tert-butyl-3-phenylsulfanylpropan-1-imine (PubChem CID 143037132) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-tert-butyl-3-phenylsulfanylpropan-1-imine.

Molecular Properties

Compound NameN-tert-butyl-3-phenylsulfanylpropan-1-imine
PubChem CID143037132
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-tert-butyl-3-phenylsulfanylpropan-1-imine
SMILESCC(C)(C)/N=C/CCSc1ccccc1
InChIInChI=1S/C13H19NS/c1-13(2,3)14-10-7-11-15-12-8-5-4-6-9-12/h4-6,8-10H,7,11H2,1-3H3/b14-10+
InChIKeyKVOCTBLJBFYYKK-GXDHUFHOSA-N
XLogP4.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 12791711
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4-phenylthio-2H-imidazol
CID 129648599
(NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide
CID 155929941
N-[(Z)-1-(4-fluorophenyl)sulfanylbut-2-en-2-yl]propan-1-imine
CID 145145065
(NE)-N-(2-phenylsulfanylethylidene)hydroxylamine
CID 14266959
phenyl N-methylethanimidothioate
CID 15707425
2-phenylsulfanyl-2H-pyrrole
CID 19800205
(4-phenylsulfanyl-2H-pyrrol-3-yl)methanethiol
CID 20649061
N-(1-phenylsulfanylethyl)methanimine
CID 20684097
5-(benzenesulfinylmethyl)-3H-pyrrole
CID 58034217
N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide
CID 60031436

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-phenylsulfanylpropan-1-imine?
The IUPAC name of N-tert-butyl-3-phenylsulfanylpropan-1-imine (CID 143037132) is N-tert-butyl-3-phenylsulfanylpropan-1-imine.
What is the SMILES notation for N-tert-butyl-3-phenylsulfanylpropan-1-imine?
The canonical SMILES for N-tert-butyl-3-phenylsulfanylpropan-1-imine is CC(C)(C)/N=C/CCSc1ccccc1.
What is the InChIKey of N-tert-butyl-3-phenylsulfanylpropan-1-imine?
The InChIKey is KVOCTBLJBFYYKK-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19NS/c1-13(2,3)14-10-7-11-15-12-8-5-4-6-9-12/h4-6,8-10H,7,11H2,1-3H3/b14-10+.
What are the key properties of N-tert-butyl-3-phenylsulfanylpropan-1-imine?
N-tert-butyl-3-phenylsulfanylpropan-1-imine has a molecular weight of 221.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-phenylsulfanylpropan-1-imine is sourced from PubChem (CID 143037132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).