N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine

C16H26N2S — CID 62262755

IUPACN,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine
SMILESCNCC(C)(CN(C)C1CCSC1)c1ccccc1
InChIInChI=1S/C16H26N2S/c1-16(12-17-2,14-7-5-4-6-8-14)13-18(3)15-9-10-19-11-15/h4-8,15,17H,9-13H2,1-3H3
InChIKeyZYBWEPNYHCRZNL-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.60
Rot. Bonds6

About N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine

N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine (PubChem CID 62262755) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine
PubChem CID62262755
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC NameN,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine
SMILESCNCC(C)(CN(C)C1CCSC1)c1ccccc1
InChIInChI=1S/C16H26N2S/c1-16(12-17-2,14-7-5-4-6-8-14)13-18(3)15-9-10-19-11-15/h4-8,15,17H,9-13H2,1-3H3
InChIKeyZYBWEPNYHCRZNL-UHFFFAOYSA-N
XLogP2.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine?
The IUPAC name of N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine (CID 62262755) is N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine.
What is the SMILES notation for N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine?
The canonical SMILES for N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine is CNCC(C)(CN(C)C1CCSC1)c1ccccc1.
What is the InChIKey of N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine?
The InChIKey is ZYBWEPNYHCRZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-16(12-17-2,14-7-5-4-6-8-14)13-18(3)15-9-10-19-11-15/h4-8,15,17H,9-13H2,1-3H3.
What are the key properties of N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine?
N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine has a molecular weight of 278.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N',2-trimethyl-2-phenyl-N'-(thiolan-3-yl)propane-1,3-diamine is sourced from PubChem (CID 62262755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).