2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide

C11H19F3N2S2 — CID 107455210

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC1(C)CCN(CC(C(N)=S)C(F)(F)F)CCS1
InChIInChI=1S/C11H19F3N2S2/c1-10(2)3-4-16(5-6-18-10)7-8(9(15)17)11(12,13)14/h8H,3-7H2,1-2H3,(H2,15,17)
InChIKeyYIHCAQAJPGRJDS-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.67
Rot. Bonds3

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 107455210) has the molecular formula C11H19F3N2S2 and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID107455210
Molecular FormulaC11H19F3N2S2
Molecular Weight300.42 g/mol
Exact Mass300.09
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCC1(C)CCN(CC(C(N)=S)C(F)(F)F)CCS1
InChIInChI=1S/C11H19F3N2S2/c1-10(2)3-4-16(5-6-18-10)7-8(9(15)17)11(12,13)14/h8H,3-7H2,1-2H3,(H2,15,17)
InChIKeyYIHCAQAJPGRJDS-UHFFFAOYSA-N
XLogP2.67
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 103366202
CID 103366202
CID 103368585
CID 103368585
CID 113543904
CID 113543904
CID 113807862
CID 113807862
CID 113961374
CID 113961374
CID 116615915
CID 116615915
CID 130860815
CID 130860815
CID 61419559
CID 61419559
CID 107455201
CID 107455201
CID 107455219
CID 107455219
CID 107455221
CID 107455221
CID 107455228
CID 107455228

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 107455210) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide is CC1(C)CCN(CC(C(N)=S)C(F)(F)F)CCS1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is YIHCAQAJPGRJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S2/c1-10(2)3-4-16(5-6-18-10)7-8(9(15)17)11(12,13)14/h8H,3-7H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 300.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 107455210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).