1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea

C21H24F2N6O3S — CID 87913437

IUPAC1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(N)[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c(OC)c1
InChIInChI=1S/C21H24F2N6O3S/c1-13(29(24)20(33)27-18-7-5-15(31-2)9-19(18)32-3)21(30,10-28-12-25-11-26-28)16-6-4-14(22)8-17(16)23/h4-9,11-13,30H,10,24H2,1-3H3,(H,27,33)/t13-,21-/m1/s1
InChIKeyOPPMWPUFJBKGQE-LRTDBIEQSA-N
MW478.53 g/mol
LogP2.42
Rot. Bonds8

About 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea

1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 87913437) has the molecular formula C21H24F2N6O3S and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID87913437
Molecular FormulaC21H24F2N6O3S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Name1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(N)[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c(OC)c1
InChIInChI=1S/C21H24F2N6O3S/c1-13(29(24)20(33)27-18-7-5-15(31-2)9-19(18)32-3)21(30,10-28-12-25-11-26-28)16-6-4-14(22)8-17(16)23/h4-9,11-13,30H,10,24H2,1-3H3,(H,27,33)/t13-,21-/m1/s1
InChIKeyOPPMWPUFJBKGQE-LRTDBIEQSA-N
XLogP2.42
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea (CID 87913437) is 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)N(N)[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c(OC)c1.
What is the InChIKey of 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is OPPMWPUFJBKGQE-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H24F2N6O3S/c1-13(29(24)20(33)27-18-7-5-15(31-2)9-19(18)32-3)21(30,10-28-12-25-11-26-28)16-6-4-14(22)8-17(16)23/h4-9,11-13,30H,10,24H2,1-3H3,(H,27,33)/t13-,21-/m1/s1.
What are the key properties of 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea?
1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 478.53 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 87913437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).