2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide

C12H15F3N2S2 — CID 103368611

IUPAC2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN(Cc1cccs1)C1CC1)C(F)(F)F
InChIInChI=1S/C12H15F3N2S2/c13-12(14,15)10(11(16)18)7-17(8-3-4-8)6-9-2-1-5-19-9/h1-2,5,8,10H,3-4,6-7H2,(H2,16,18)
InChIKeyKXUYGITWUCPNBW-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.18
Rot. Bonds6

About 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide

2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368611) has the molecular formula C12H15F3N2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368611
Molecular FormulaC12H15F3N2S2
Molecular Weight308.39 g/mol
Exact Mass308.06
IUPAC Name2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN(Cc1cccs1)C1CC1)C(F)(F)F
InChIInChI=1S/C12H15F3N2S2/c13-12(14,15)10(11(16)18)7-17(8-3-4-8)6-9-2-1-5-19-9/h1-2,5,8,10H,3-4,6-7H2,(H2,16,18)
InChIKeyKXUYGITWUCPNBW-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.18
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

(2R)-1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932763
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-1-(4-fluorophenyl)ethanol
CID 110885670
N-cyclopropyl-2-methyl-N-(thiophen-2-ylmethyl)pentane-1,5-diamine
CID 113440590
3,3,3-trifluoro-N'-hydroxy-2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]propanimidamide
CID 103369328
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]cyclopentan-1-ol
CID 62609943
N'-cyclopropyl-2,2-dimethyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 62261097
1-N-cyclopropyl-2-methyl-1-N-(thiophen-2-ylmethyl)butane-1,2-diamine
CID 79811729
2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369312
1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 62029716
4-N-ethyl-4-N-(thiophen-2-ylmethyl)cyclohexane-1,4-diamine
CID 62808156
[(2R)-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 93147255
1-[cyclopropyl(thiophen-2-ylmethyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 110885669

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide (CID 103368611) is 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide is NC(=S)C(CN(Cc1cccs1)C1CC1)C(F)(F)F.
What is the InChIKey of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is KXUYGITWUCPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S2/c13-12(14,15)10(11(16)18)7-17(8-3-4-8)6-9-2-1-5-19-9/h1-2,5,8,10H,3-4,6-7H2,(H2,16,18).
What are the key properties of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide?
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 308.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).