1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea

C37H38N3PS — CID 118687971

IUPAC1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea
SMILESC[C@@H](NC(=S)NC(c1ccccc1)(c1ccccc1)C1CCCN1)C1=C(P(c2ccccc2)c2ccccc2)C=CC1
InChIInChI=1S/C37H38N3PS/c1-28(33-24-14-25-34(33)41(31-20-10-4-11-21-31)32-22-12-5-13-23-32)39-36(42)40-37(35-26-15-27-38-35,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h2-14,16-23,25,28,35,38H,15,24,26-27H2,1H3,(H2,39,40,42)/t28-,35?/m1/s1
InChIKeyBDSONTLEZLKPHJ-SEZSJYDQSA-N
MW587.77 g/mol
LogP6.88
Rot. Bonds9

About 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea

1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea (PubChem CID 118687971) has the molecular formula C37H38N3PS and a molecular weight of 587.77 g/mol. Its IUPAC name is 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea
PubChem CID118687971
Molecular FormulaC37H38N3PS
Molecular Weight587.77 g/mol
Exact Mass587.25
IUPAC Name1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea
SMILESC[C@@H](NC(=S)NC(c1ccccc1)(c1ccccc1)C1CCCN1)C1=C(P(c2ccccc2)c2ccccc2)C=CC1
InChIInChI=1S/C37H38N3PS/c1-28(33-24-14-25-34(33)41(31-20-10-4-11-21-31)32-22-12-5-13-23-32)39-36(42)40-37(35-26-15-27-38-35,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h2-14,16-23,25,28,35,38H,15,24,26-27H2,1H3,(H2,39,40,42)/t28-,35?/m1/s1
InChIKeyBDSONTLEZLKPHJ-SEZSJYDQSA-N
XLogP6.88
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea?
The IUPAC name of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea (CID 118687971) is 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea?
The canonical SMILES for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea is C[C@@H](NC(=S)NC(c1ccccc1)(c1ccccc1)C1CCCN1)C1=C(P(c2ccccc2)c2ccccc2)C=CC1.
What is the InChIKey of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea?
The InChIKey is BDSONTLEZLKPHJ-SEZSJYDQSA-N. The full InChI is InChI=1S/C37H38N3PS/c1-28(33-24-14-25-34(33)41(31-20-10-4-11-21-31)32-22-12-5-13-23-32)39-36(42)40-37(35-26-15-27-38-35,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h2-14,16-23,25,28,35,38H,15,24,26-27H2,1H3,(H2,39,40,42)/t28-,35?/m1/s1.
What are the key properties of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea?
1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea has a molecular weight of 587.77 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[diphenyl(pyrrolidin-2-yl)methyl]thiourea is sourced from PubChem (CID 118687971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).