1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine

C12H20F3NO2S — CID 63923212

IUPAC1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine
SMILESO=S1(=O)CCCC(NC2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H20F3NO2S/c13-12(14,15)9-3-5-10(6-4-9)16-11-2-1-7-19(17,18)8-11/h9-11,16H,1-8H2
InChIKeyKMGODISNZKDKIS-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.27
Rot. Bonds2

About 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine

1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine (PubChem CID 63923212) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine
PubChem CID63923212
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Name1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine
SMILESO=S1(=O)CCCC(NC2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H20F3NO2S/c13-12(14,15)9-3-5-10(6-4-9)16-11-2-1-7-19(17,18)8-11/h9-11,16H,1-8H2
InChIKeyKMGODISNZKDKIS-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 7129043
N-(1,1-dioxothian-3-yl)-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908870
N-(1,1-dioxothian-3-yl)oxan-3-amine
CID 63923831
4-[(1,1-dioxothian-3-yl)amino]-N,N-dimethylpiperidine-1-carboxamide
CID 83202160
4-tert-butyl-N-[4-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 43434650
trans-(1R,2R)-2-[(1,1-dioxothian-3-yl)amino]cyclobutan-1-ol
CID 130610256
tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate
CID 63924279
3-[(1,1-dioxothian-3-yl)amino]-2,2-difluoropropan-1-ol
CID 104860393
N-[4-(trifluoromethyl)cyclohexyl]oxolan-3-amine
CID 63335517
N-(1,1-dioxothiolan-3-yl)oxepan-4-amine
CID 65076764
N-(2-adamantyl)-1,1-dioxothian-3-amine
CID 63921811
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine (CID 63923212) is 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine is O=S1(=O)CCCC(NC2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine?
The InChIKey is KMGODISNZKDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c13-12(14,15)9-3-5-10(6-4-9)16-11-2-1-7-19(17,18)8-11/h9-11,16H,1-8H2.
What are the key properties of 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine?
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine has a molecular weight of 299.36 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-3-amine is sourced from PubChem (CID 63923212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).