1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide

C12H18F4N2OS — CID 106292821

IUPAC1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC(F)(F)C(F)F)CCCCCC1
InChIInChI=1S/C12H18F4N2OS/c13-8(14)12(15,16)7-18-10(19)11(9(17)20)5-3-1-2-4-6-11/h8H,1-7H2,(H2,17,20)(H,18,19)
InChIKeyPRCUJPLLLCKEGA-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.63
Rot. Bonds5

About 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide

1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide (PubChem CID 106292821) has the molecular formula C12H18F4N2OS and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide
PubChem CID106292821
Molecular FormulaC12H18F4N2OS
Molecular Weight314.35 g/mol
Exact Mass314.11
IUPAC Name1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC(F)(F)C(F)F)CCCCCC1
InChIInChI=1S/C12H18F4N2OS/c13-8(14)12(15,16)7-18-10(19)11(9(17)20)5-3-1-2-4-6-11/h8H,1-7H2,(H2,17,20)(H,18,19)
InChIKeyPRCUJPLLLCKEGA-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61829748
1-(aminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61830279
1-(aminomethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61830429
1-(aminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61831110
1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 61835517
1-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61835518
1-carbamothioyl-N-cyclopropyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61836852
1-carbamothioyl-N-propyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 61837232
1-carbamothioyl-N-propyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61837233
1-carbamothioyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61837617
1-carbamothioyl-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61841790
1-carbamothioyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 61843279

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide (CID 106292821) is 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide is NC(=S)C1(C(=O)NCC(F)(F)C(F)F)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide?
The InChIKey is PRCUJPLLLCKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2OS/c13-8(14)12(15,16)7-18-10(19)11(9(17)20)5-3-1-2-4-6-11/h8H,1-7H2,(H2,17,20)(H,18,19).
What are the key properties of 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 106292821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).