1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine

C23H36FN3S2 — CID 167199942

IUPAC1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine
SMILESCCCC(CCNC(C)(C)C)(NSc1ccc(CC(C)(C)F)cc1)c1nccs1
InChIInChI=1S/C23H36FN3S2/c1-7-12-23(20-25-15-16-28-20,13-14-26-21(2,3)4)27-29-19-10-8-18(9-11-19)17-22(5,6)24/h8-11,15-16,26-27H,7,12-14,17H2,1-6H3
InChIKeyZCANBBCLLSQHJB-UHFFFAOYSA-N
MW437.69 g/mol
LogP6.50
Rot. Bonds11

About 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine

1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine (PubChem CID 167199942) has the molecular formula C23H36FN3S2 and a molecular weight of 437.69 g/mol. Its IUPAC name is 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine
PubChem CID167199942
Molecular FormulaC23H36FN3S2
Molecular Weight437.69 g/mol
Exact Mass437.23
IUPAC Name1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine
SMILESCCCC(CCNC(C)(C)C)(NSc1ccc(CC(C)(C)F)cc1)c1nccs1
InChIInChI=1S/C23H36FN3S2/c1-7-12-23(20-25-15-16-28-20,13-14-26-21(2,3)4)27-29-19-10-8-18(9-11-19)17-22(5,6)24/h8-11,15-16,26-27H,7,12-14,17H2,1-6H3
InChIKeyZCANBBCLLSQHJB-UHFFFAOYSA-N
XLogP6.50
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.69
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine?
The IUPAC name of 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine (CID 167199942) is 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine.
What is the SMILES notation for 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine?
The canonical SMILES for 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine is CCCC(CCNC(C)(C)C)(NSc1ccc(CC(C)(C)F)cc1)c1nccs1.
What is the InChIKey of 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine?
The InChIKey is ZCANBBCLLSQHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3S2/c1-7-12-23(20-25-15-16-28-20,13-14-26-21(2,3)4)27-29-19-10-8-18(9-11-19)17-22(5,6)24/h8-11,15-16,26-27H,7,12-14,17H2,1-6H3.
What are the key properties of 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine?
1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine has a molecular weight of 437.69 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-3-N-[4-(2-fluoro-2-methylpropyl)phenyl]sulfanyl-3-(1,3-thiazol-2-yl)hexane-1,3-diamine is sourced from PubChem (CID 167199942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).