N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide

C20H24F2N4O3S — CID 91314936

IUPACN-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESNC(=NC(=S)NC(=O)C1CC(O)CN1C(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C20H24F2N4O3S/c21-20(22)8-6-13(7-9-20)18(29)26-11-14(27)10-15(26)17(28)25-19(30)24-16(23)12-4-2-1-3-5-12/h1-5,13-15,27H,6-11H2,(H3,23,24,25,28,30)
InChIKeyRVJVWRWKRPTVQM-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.58
Rot. Bonds3

About N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide

N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 91314936) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide
PubChem CID91314936
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC NameN-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide
SMILESNC(=NC(=S)NC(=O)C1CC(O)CN1C(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C20H24F2N4O3S/c21-20(22)8-6-13(7-9-20)18(29)26-11-14(27)10-15(26)17(28)25-19(30)24-16(23)12-4-2-1-3-5-12/h1-5,13-15,27H,6-11H2,(H3,23,24,25,28,30)
InChIKeyRVJVWRWKRPTVQM-UHFFFAOYSA-N
XLogP1.58
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide (CID 91314936) is N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide is NC(=NC(=S)NC(=O)C1CC(O)CN1C(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RVJVWRWKRPTVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c21-20(22)8-6-13(7-9-20)18(29)26-11-14(27)10-15(26)17(28)25-19(30)24-16(23)12-4-2-1-3-5-12/h1-5,13-15,27H,6-11H2,(H3,23,24,25,28,30).
What are the key properties of N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide?
N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino(phenyl)methylidene]carbamothioyl]-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 91314936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).