1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide

C9H13F3N2O2S — CID 80591543

IUPAC1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCOCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)5-16-4-3-14-7(15)8(1-2-8)6(13)17/h1-5H2,(H2,13,17)(H,14,15)
InChIKeyDRIRZLXQMFQWKU-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.75
Rot. Bonds6

About 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide (PubChem CID 80591543) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide
PubChem CID80591543
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCOCC(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)5-16-4-3-14-7(15)8(1-2-8)6(13)17/h1-5H2,(H2,13,17)(H,14,15)
InChIKeyDRIRZLXQMFQWKU-UHFFFAOYSA-N
XLogP0.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide
CID 63828489
1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide
CID 77009358
1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 55261667
2-[(1-carbamothioylcyclopentanecarbonyl)amino]ethyl carbamate
CID 83203503
1-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119279337
1-carbamothioyl-N-(3-propoxypropyl)cyclopropane-1-carboxamide
CID 82940735
1-carbamothioyl-N-(2-propan-2-yloxyethyl)cyclopropane-1-carboxamide
CID 104761691
1-carbamothioyl-N-pentylcyclopropane-1-carboxamide
CID 80592483
3-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide
CID 55260889
1-carbamothioyl-N-(cyclopropylmethyl)cyclopropane-1-carboxamide
CID 80592274
4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 106428815
2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide
CID 63828492

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide (CID 80591543) is 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide is NC(=S)C1(C(=O)NCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide?
The InChIKey is DRIRZLXQMFQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c10-9(11,12)5-16-4-3-14-7(15)8(1-2-8)6(13)17/h1-5H2,(H2,13,17)(H,14,15).
What are the key properties of 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide has a molecular weight of 270.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80591543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).