N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine

C17H27NO2S — CID 43740500

IUPACN-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine
SMILESCC(C)(C)CC(NC1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)13-16(14-7-5-4-6-8-14)18-15-9-11-21(19,20)12-10-15/h4-8,15-16,18H,9-13H2,1-3H3
InChIKeyKWOJUCWZMIXMMB-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.33
Rot. Bonds4

About N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine

N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine (PubChem CID 43740500) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine
PubChem CID43740500
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC NameN-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine
SMILESCC(C)(C)CC(NC1CCS(=O)(=O)CC1)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)13-16(14-7-5-4-6-8-14)18-15-9-11-21(19,20)12-10-15/h4-8,15-16,18H,9-13H2,1-3H3
InChIKeyKWOJUCWZMIXMMB-UHFFFAOYSA-N
XLogP3.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol
CID 114010168
N-(3,3-dimethyl-1-phenylbutyl)piperidin-4-amine
CID 54906460
(1S)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 93462942
N-(3,3-dimethyl-1-phenylbutyl)-3-methylcyclopentan-1-amine
CID 64502336
N-(3,3-dimethyl-1-phenylbutyl)azepan-4-amine
CID 103981437
N-(3,3-dimethyl-1-phenylbutyl)oxolan-3-amine
CID 63335747
N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine
CID 64746392
N-(3,3-dimethyl-1-phenylbutyl)-3-methoxycyclopentan-1-amine
CID 103082894
N-(3,3-dimethyl-1-phenylbutyl)-2,6-dimethylcyclohexan-1-amine
CID 43740445
N-(3,3-dimethyl-1-phenylbutyl)-2-methylcyclopentan-1-amine
CID 63462773
N-(1-cyclopropylethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740482
N-(3,3-dimethyl-1-phenylbutyl)-2-methoxycyclopentan-1-amine
CID 62087135

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine (CID 43740500) is N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine is CC(C)(C)CC(NC1CCS(=O)(=O)CC1)c1ccccc1.
What is the InChIKey of N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine?
The InChIKey is KWOJUCWZMIXMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-17(2,3)13-16(14-7-5-4-6-8-14)18-15-9-11-21(19,20)12-10-15/h4-8,15-16,18H,9-13H2,1-3H3.
What are the key properties of N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine?
N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine has a molecular weight of 309.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43740500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).