1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea

C44H39N2O4PS — CID 53381412

IUPAC1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea
SMILESCOc1cc(OC)cc(P(c2cc(OC)cc(OC)c2)c2ccc3ccccc3c2-c2c(NC(=S)NCc3ccccc3)ccc3ccccc23)c1
InChIInChI=1S/C44H39N2O4PS/c1-47-32-22-33(48-2)25-36(24-32)51(37-26-34(49-3)23-35(27-37)50-4)41-21-19-31-15-9-11-17-39(31)43(41)42-38-16-10-8-14-30(38)18-20-40(42)46-44(52)45-28-29-12-6-5-7-13-29/h5-27H,28H2,1-4H3,(H2,45,46,52)
InChIKeyRRKBCLHNMNYWOT-UHFFFAOYSA-N
MW722.85 g/mol
LogP8.94
Rot. Bonds11

About 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea

1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea (PubChem CID 53381412) has the molecular formula C44H39N2O4PS and a molecular weight of 722.85 g/mol. Its IUPAC name is 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea
PubChem CID53381412
Molecular FormulaC44H39N2O4PS
Molecular Weight722.85 g/mol
Exact Mass722.24
IUPAC Name1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea
SMILESCOc1cc(OC)cc(P(c2cc(OC)cc(OC)c2)c2ccc3ccccc3c2-c2c(NC(=S)NCc3ccccc3)ccc3ccccc23)c1
InChIInChI=1S/C44H39N2O4PS/c1-47-32-22-33(48-2)25-36(24-32)51(37-26-34(49-3)23-35(27-37)50-4)41-21-19-31-15-9-11-17-39(31)43(41)42-38-16-10-8-14-30(38)18-20-40(42)46-44(52)45-28-29-12-6-5-7-13-29/h5-27H,28H2,1-4H3,(H2,45,46,52)
InChIKeyRRKBCLHNMNYWOT-UHFFFAOYSA-N
XLogP8.94
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]thiourea
CID 53356393
1-N,3-N,5-N-tris[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]benzene-1,3,5-tricarboxamide
CID 24866234
[1-[2-bis(3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane
CID 4189905
[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-(4-methoxyphenyl)-phenylphosphane
CID 177405371
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047925
[1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane;chlorogold
CID 135084915
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
bis(3,5-dimethylphenyl)-[1-[2-[(3,4-dimethylphenyl)-(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl]naphthalen-2-yl]phosphane
CID 22952292
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-(2-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)methyl]thiourea
CID 166435741

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea (CID 53381412) is 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea is COc1cc(OC)cc(P(c2cc(OC)cc(OC)c2)c2ccc3ccccc3c2-c2c(NC(=S)NCc3ccccc3)ccc3ccccc23)c1.
What is the InChIKey of 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea?
The InChIKey is RRKBCLHNMNYWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N2O4PS/c1-47-32-22-33(48-2)25-36(24-32)51(37-26-34(49-3)23-35(27-37)50-4)41-21-19-31-15-9-11-17-39(31)43(41)42-38-16-10-8-14-30(38)18-20-40(42)46-44(52)45-28-29-12-6-5-7-13-29/h5-27H,28H2,1-4H3,(H2,45,46,52).
What are the key properties of 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea?
1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea has a molecular weight of 722.85 g/mol, XLogP of 8.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[2-bis(3,5-dimethoxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]thiourea is sourced from PubChem (CID 53381412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).