1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea

C22H21F2N7OS — CID 87980192

IUPAC1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea
SMILESC[C@@H](N(N)C(=S)Nc1cnc2ccccc2c1)[C@@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N7OS/c1-13(31(25)21(33)29-16-8-14-4-2-3-5-19(14)26-11-16)22(32,10-20-27-12-28-30-20)17-7-6-15(23)9-18(17)24/h2-9,11-13,32H,10,25H2,1H3,(H,29,33)(H,27,28,30)/t13-,22+/m1/s1
InChIKeyRJQGQJWKVQDYMI-DMZKTXOQSA-N
MW469.52 g/mol
LogP3.02
Rot. Bonds6

About 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea

1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea (PubChem CID 87980192) has the molecular formula C22H21F2N7OS and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea.

Molecular Properties

Compound Name1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea
PubChem CID87980192
Molecular FormulaC22H21F2N7OS
Molecular Weight469.52 g/mol
Exact Mass469.15
IUPAC Name1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea
SMILESC[C@@H](N(N)C(=S)Nc1cnc2ccccc2c1)[C@@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N7OS/c1-13(31(25)21(33)29-16-8-14-4-2-3-5-19(14)26-11-16)22(32,10-20-27-12-28-30-20)17-7-6-15(23)9-18(17)24/h2-9,11-13,32H,10,25H2,1H3,(H,29,33)(H,27,28,30)/t13-,22+/m1/s1
InChIKeyRJQGQJWKVQDYMI-DMZKTXOQSA-N
XLogP3.02
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea?
The IUPAC name of 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea (CID 87980192) is 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea.
What is the SMILES notation for 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea?
The canonical SMILES for 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea is C[C@@H](N(N)C(=S)Nc1cnc2ccccc2c1)[C@@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea?
The InChIKey is RJQGQJWKVQDYMI-DMZKTXOQSA-N. The full InChI is InChI=1S/C22H21F2N7OS/c1-13(31(25)21(33)29-16-8-14-4-2-3-5-19(14)26-11-16)22(32,10-20-27-12-28-30-20)17-7-6-15(23)9-18(17)24/h2-9,11-13,32H,10,25H2,1H3,(H,29,33)(H,27,28,30)/t13-,22+/m1/s1.
What are the key properties of 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea?
1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea has a molecular weight of 469.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea is sourced from PubChem (CID 87980192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).