1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea

C20H31ClN4OSSi — CID 146029497

IUPAC1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea
SMILESCc1c(NC(=S)NC[C@H]2NCC[C@@H]2O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C20H31ClN4OSSi/c1-13-15(8-7-14(11-22)18(13)21)25-19(27)24-12-16-17(9-10-23-16)26-28(5,6)20(2,3)4/h7-8,16-17,23H,9-10,12H2,1-6H3,(H2,24,25,27)/t16-,17+/m1/s1
InChIKeyDZTNKOVGQPIPIQ-SJORKVTESA-N
MW439.10 g/mol
LogP4.56
Rot. Bonds5

About 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea

1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea (PubChem CID 146029497) has the molecular formula C20H31ClN4OSSi and a molecular weight of 439.10 g/mol. Its IUPAC name is 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea
PubChem CID146029497
Molecular FormulaC20H31ClN4OSSi
Molecular Weight439.10 g/mol
Exact Mass438.17
IUPAC Name1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea
SMILESCc1c(NC(=S)NC[C@H]2NCC[C@@H]2O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C20H31ClN4OSSi/c1-13-15(8-7-14(11-22)18(13)21)25-19(27)24-12-16-17(9-10-23-16)26-28(5,6)20(2,3)4/h7-8,16-17,23H,9-10,12H2,1-6H3,(H2,24,25,27)/t16-,17+/m1/s1
InChIKeyDZTNKOVGQPIPIQ-SJORKVTESA-N
XLogP4.56
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.10
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea?
The IUPAC name of 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea (CID 146029497) is 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea?
The canonical SMILES for 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea is Cc1c(NC(=S)NC[C@H]2NCC[C@@H]2O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl.
What is the InChIKey of 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea?
The InChIKey is DZTNKOVGQPIPIQ-SJORKVTESA-N. The full InChI is InChI=1S/C20H31ClN4OSSi/c1-13-15(8-7-14(11-22)18(13)21)25-19(27)24-12-16-17(9-10-23-16)26-28(5,6)20(2,3)4/h7-8,16-17,23H,9-10,12H2,1-6H3,(H2,24,25,27)/t16-,17+/m1/s1.
What are the key properties of 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea?
1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea has a molecular weight of 439.10 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]-3-(3-chloro-4-cyano-2-methylphenyl)thiourea is sourced from PubChem (CID 146029497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).