(2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C17H22FN5O6S — CID 71541838

IUPAC(2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESNC(N)=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C17H22FN5O6S/c18-7-2-1-3-8(4-7)21-17(30)23-12-9(22-16(19)20)5-11(15(27)28)29-14(12)13(26)10(25)6-24/h1-5,9-10,12-14,24-26H,6H2,(H,27,28)(H4,19,20,22)(H2,21,23,30)/t9-,10+,12+,13+,14+/m0/s1
InChIKeyCFDTYUFMEYOAQB-NRFQWKTPSA-N
MW443.46 g/mol
LogP-1.80
Rot. Bonds7

About (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71541838) has the molecular formula C17H22FN5O6S and a molecular weight of 443.46 g/mol. Its IUPAC name is (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71541838
Molecular FormulaC17H22FN5O6S
Molecular Weight443.46 g/mol
Exact Mass443.13
IUPAC Name(2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESNC(N)=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C17H22FN5O6S/c18-7-2-1-3-8(4-7)21-17(30)23-12-9(22-16(19)20)5-11(15(27)28)29-14(12)13(26)10(25)6-24/h1-5,9-10,12-14,24-26H,6H2,(H,27,28)(H4,19,20,22)(H2,21,23,30)/t9-,10+,12+,13+,14+/m0/s1
InChIKeyCFDTYUFMEYOAQB-NRFQWKTPSA-N
XLogP-1.80
TPSA195.68 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 5-1.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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 (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71541838) is (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is NC(N)=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=S)Nc1cccc(F)c1.
What is the InChIKey of (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is CFDTYUFMEYOAQB-NRFQWKTPSA-N. The full InChI is InChI=1S/C17H22FN5O6S/c18-7-2-1-3-8(4-7)21-17(30)23-12-9(22-16(19)20)5-11(15(27)28)29-14(12)13(26)10(25)6-24/h1-5,9-10,12-14,24-26H,6H2,(H,27,28)(H4,19,20,22)(H2,21,23,30)/t9-,10+,12+,13+,14+/m0/s1.
What are the key properties of (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 443.46 g/mol, XLogP of -1.80, 7 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(diaminomethylideneamino)-3-[(3-fluorophenyl)carbamothioylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71541838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).