1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

C9H13F3N2OS — CID 80589059

IUPAC1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)C1(C(N)=S)CC1
InChIInChI=1S/C9H13F3N2OS/c1-2-14(5-9(10,11)12)7(15)8(3-4-8)6(13)16/h2-5H2,1H3,(H2,13,16)
InChIKeyHXGVOQRBYLIAJQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.46
Rot. Bonds4

About 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide

1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (PubChem CID 80589059) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
PubChem CID80589059
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)C1(C(N)=S)CC1
InChIInChI=1S/C9H13F3N2OS/c1-2-14(5-9(10,11)12)7(15)8(3-4-8)6(13)16/h2-5H2,1H3,(H2,13,16)
InChIKeyHXGVOQRBYLIAJQ-UHFFFAOYSA-N
XLogP1.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide (CID 80589059) is 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is CCN(CC(F)(F)F)C(=O)C1(C(N)=S)CC1.
What is the InChIKey of 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
The InChIKey is HXGVOQRBYLIAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-2-14(5-9(10,11)12)7(15)8(3-4-8)6(13)16/h2-5H2,1H3,(H2,13,16).
What are the key properties of 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide?
1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide has a molecular weight of 254.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80589059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).