1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine

C12H14F3NO3S — CID 63909870

IUPAC1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine
SMILESO=S1(=O)CCCC(Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)19-11-5-3-9(4-6-11)16-10-2-1-7-20(17,18)8-10/h3-6,10,16H,1-2,7-8H2
InChIKeyRYCKADBZJQNHPW-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.57
Rot. Bonds3

About 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine

1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine (PubChem CID 63909870) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine
PubChem CID63909870
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine
SMILESO=S1(=O)CCCC(Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)19-11-5-3-9(4-6-11)16-10-2-1-7-20(17,18)8-10/h3-6,10,16H,1-2,7-8H2
InChIKeyRYCKADBZJQNHPW-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
methyl 2-[4-[(1,1-dioxothian-3-yl)amino]phenoxy]acetate
CID 63911633
N-(3-cyclopropylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 64593461
4-[(1,1-dioxothian-3-yl)amino]benzenesulfonamide
CID 63908905
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027
N-[4-(trifluoromethoxy)phenyl]thian-4-amine
CID 43511277
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
N-(4,4-difluorocyclohexyl)-4-(trifluoromethoxy)aniline
CID 177312690
N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
CID 63422574
5-[(1,1-dioxothian-3-yl)amino]-1-ethylpyridin-2-one
CID 63923225

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine (CID 63909870) is 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine is O=S1(=O)CCCC(Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine?
The InChIKey is RYCKADBZJQNHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)19-11-5-3-9(4-6-11)16-10-2-1-7-20(17,18)8-10/h3-6,10,16H,1-2,7-8H2.
What are the key properties of 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine?
1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine has a molecular weight of 309.31 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]thian-3-amine is sourced from PubChem (CID 63909870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).