1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea

C23H35F6N3OSSi — CID 138965657

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CN1CCCC1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H35F6N3OSSi/c1-15(33-35(5,6)21(2,3)4)19(14-32-9-7-8-10-32)31-20(34)30-18-12-16(22(24,25)26)11-17(13-18)23(27,28)29/h11-13,15,19H,7-10,14H2,1-6H3,(H2,30,31,34)/t15-,19+/m0/s1
InChIKeyJNPSGXLYYHBWGT-HNAYVOBHSA-N
MW543.69 g/mol
LogP6.89
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea (PubChem CID 138965657) has the molecular formula C23H35F6N3OSSi and a molecular weight of 543.69 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea
PubChem CID138965657
Molecular FormulaC23H35F6N3OSSi
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CN1CCCC1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H35F6N3OSSi/c1-15(33-35(5,6)21(2,3)4)19(14-32-9-7-8-10-32)31-20(34)30-18-12-16(22(24,25)26)11-17(13-18)23(27,28)29/h11-13,15,19H,7-10,14H2,1-6H3,(H2,30,31,34)/t15-,19+/m0/s1
InChIKeyJNPSGXLYYHBWGT-HNAYVOBHSA-N
XLogP6.89
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea (CID 138965657) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CN1CCCC1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea?
The InChIKey is JNPSGXLYYHBWGT-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H35F6N3OSSi/c1-15(33-35(5,6)21(2,3)4)19(14-32-9-7-8-10-32)31-20(34)30-18-12-16(22(24,25)26)11-17(13-18)23(27,28)29/h11-13,15,19H,7-10,14H2,1-6H3,(H2,30,31,34)/t15-,19+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea has a molecular weight of 543.69 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea is sourced from PubChem (CID 138965657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).