1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea

C27H27N2O2PS2 — CID 118687923

IUPAC1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)N[C@H](C)C2=C(P(c3ccccc3)c3ccccc3)C=CC2)cc1
InChIInChI=1S/C27H27N2O2PS2/c1-20-16-18-24(19-17-20)34(30,31)29-27(33)28-21(2)25-14-9-15-26(25)32(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-13,15-19,21H,14H2,1-2H3,(H2,28,29,33)/t21-/m1/s1
InChIKeyVUIIVLPIKIHPMY-OAQYLSRUSA-N
MW506.63 g/mol
LogP4.88
Rot. Bonds7

About 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea

1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea (PubChem CID 118687923) has the molecular formula C27H27N2O2PS2 and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea
PubChem CID118687923
Molecular FormulaC27H27N2O2PS2
Molecular Weight506.63 g/mol
Exact Mass506.13
IUPAC Name1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)N[C@H](C)C2=C(P(c3ccccc3)c3ccccc3)C=CC2)cc1
InChIInChI=1S/C27H27N2O2PS2/c1-20-16-18-24(19-17-20)34(30,31)29-27(33)28-21(2)25-14-9-15-26(25)32(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-13,15-19,21H,14H2,1-2H3,(H2,28,29,33)/t21-/m1/s1
InChIKeyVUIIVLPIKIHPMY-OAQYLSRUSA-N
XLogP4.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]phosphonic acid
CID 118687805
1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide
CID 102421610
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
CID 36691003
1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea
CID 5218659
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea?
The IUPAC name of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea (CID 118687923) is 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea.
What is the SMILES notation for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea?
The canonical SMILES for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea is Cc1ccc(S(=O)(=O)NC(=S)N[C@H](C)C2=C(P(c3ccccc3)c3ccccc3)C=CC2)cc1.
What is the InChIKey of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea?
The InChIKey is VUIIVLPIKIHPMY-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27N2O2PS2/c1-20-16-18-24(19-17-20)34(30,31)29-27(33)28-21(2)25-14-9-15-26(25)32(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-13,15-19,21H,14H2,1-2H3,(H2,28,29,33)/t21-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea?
1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea has a molecular weight of 506.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea is sourced from PubChem (CID 118687923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).