(4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione

C36H45N3S — CID 14510034

IUPAC(4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione
SMILESS=C1N[C@H](C2CCCCC2)CN1C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C36H45N3S/c40-35-37-33(28-16-6-1-7-17-28)26-39(35)27-34(29-18-8-2-9-19-29)38-36(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h3-5,10-15,20-25,28-29,33-34,38H,1-2,6-9,16-19,26-27H2,(H,37,40)/t33-,34-/m0/s1
InChIKeyDTSPSVJZLWOARN-HEVIKAOCSA-N
MW551.84 g/mol
LogP7.66
Rot. Bonds9

About (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione

(4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione (PubChem CID 14510034) has the molecular formula C36H45N3S and a molecular weight of 551.84 g/mol. Its IUPAC name is (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione.

Molecular Properties

Compound Name(4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione
PubChem CID14510034
Molecular FormulaC36H45N3S
Molecular Weight551.84 g/mol
Exact Mass551.33
IUPAC Name(4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione
SMILESS=C1N[C@H](C2CCCCC2)CN1C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C36H45N3S/c40-35-37-33(28-16-6-1-7-17-28)26-39(35)27-34(29-18-8-2-9-19-29)38-36(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h3-5,10-15,20-25,28-29,33-34,38H,1-2,6-9,16-19,26-27H2,(H,37,40)/t33-,34-/m0/s1
InChIKeyDTSPSVJZLWOARN-HEVIKAOCSA-N
XLogP7.66
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.84
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione?
The IUPAC name of (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione (CID 14510034) is (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione.
What is the SMILES notation for (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione?
The canonical SMILES for (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione is S=C1N[C@H](C2CCCCC2)CN1C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione?
The InChIKey is DTSPSVJZLWOARN-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H45N3S/c40-35-37-33(28-16-6-1-7-17-28)26-39(35)27-34(29-18-8-2-9-19-29)38-36(30-20-10-3-11-21-30,31-22-12-4-13-23-31)32-24-14-5-15-25-32/h3-5,10-15,20-25,28-29,33-34,38H,1-2,6-9,16-19,26-27H2,(H,37,40)/t33-,34-/m0/s1.
What are the key properties of (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione?
(4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione has a molecular weight of 551.84 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclohexyl-1-[(2R)-2-cyclohexyl-2-(tritylamino)ethyl]imidazolidine-2-thione is sourced from PubChem (CID 14510034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).