N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine

C15H23NO2S — CID 63911828

IUPACN-(2-tert-butylphenyl)-1,1-dioxothian-3-amine
SMILESCC(C)(C)c1ccccc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)13-8-4-5-9-14(13)16-12-7-6-10-19(17,18)11-12/h4-5,8-9,12,16H,6-7,10-11H2,1-3H3
InChIKeySLKHFIZJDZRTQF-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.97
Rot. Bonds2

About N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine

N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine (PubChem CID 63911828) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-1,1-dioxothian-3-amine
PubChem CID63911828
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-(2-tert-butylphenyl)-1,1-dioxothian-3-amine
SMILESCC(C)(C)c1ccccc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)13-8-4-5-9-14(13)16-12-7-6-10-19(17,18)11-12/h4-5,8-9,12,16H,6-7,10-11H2,1-3H3
InChIKeySLKHFIZJDZRTQF-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349
N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309152
N-(2-tert-butylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65086909
1-N-(2-tert-butylphenyl)cyclohexane-1,3-diamine
CID 79459321
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
N-(1,1-dioxothian-3-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 63922973
N-(2-tert-butylphenyl)azetidin-3-amine
CID 59577018
4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one
CID 81244475
2-[2-[(1,1-dioxothian-3-yl)amino]phenyl]sulfanylacetamide
CID 63922815
2-tert-butyl-6-chloro-N-(1,1-dioxothian-3-yl)pyrimidin-4-amine
CID 80951726
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine (CID 63911828) is N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine is CC(C)(C)c1ccccc1NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine?
The InChIKey is SLKHFIZJDZRTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,3)13-8-4-5-9-14(13)16-12-7-6-10-19(17,18)11-12/h4-5,8-9,12,16H,6-7,10-11H2,1-3H3.
What are the key properties of N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine?
N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine has a molecular weight of 281.42 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63911828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).