2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline

C31H28N4O2S — CID 56635406

IUPAC2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline
SMILESCCc1cc(Sc2c(C)c(-c3ccccc3)c(N=C=O)c(-c3ccccc3)c2N)c(N)c(CC)c1N=C=O
InChIInChI=1S/C31H28N4O2S/c1-4-20-16-24(27(32)23(5-2)29(20)34-17-36)38-31-19(3)25(21-12-8-6-9-13-21)30(35-18-37)26(28(31)33)22-14-10-7-11-15-22/h6-16H,4-5,32-33H2,1-3H3
InChIKeyKRCWYUDJBPAVAG-UHFFFAOYSA-N
MW520.66 g/mol
LogP7.70
Rot. Bonds8

About 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline

2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline (PubChem CID 56635406) has the molecular formula C31H28N4O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline.

Molecular Properties

Compound Name2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline
PubChem CID56635406
Molecular FormulaC31H28N4O2S
Molecular Weight520.66 g/mol
Exact Mass520.19
IUPAC Name2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline
SMILESCCc1cc(Sc2c(C)c(-c3ccccc3)c(N=C=O)c(-c3ccccc3)c2N)c(N)c(CC)c1N=C=O
InChIInChI=1S/C31H28N4O2S/c1-4-20-16-24(27(32)23(5-2)29(20)34-17-36)38-31-19(3)25(21-12-8-6-9-13-21)30(35-18-37)26(28(31)33)22-14-10-7-11-15-22/h6-16H,4-5,32-33H2,1-3H3
InChIKeyKRCWYUDJBPAVAG-UHFFFAOYSA-N
XLogP7.70
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline?
The IUPAC name of 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline (CID 56635406) is 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline.
What is the SMILES notation for 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline?
The canonical SMILES for 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline is CCc1cc(Sc2c(C)c(-c3ccccc3)c(N=C=O)c(-c3ccccc3)c2N)c(N)c(CC)c1N=C=O.
What is the InChIKey of 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline?
The InChIKey is KRCWYUDJBPAVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S/c1-4-20-16-24(27(32)23(5-2)29(20)34-17-36)38-31-19(3)25(21-12-8-6-9-13-21)30(35-18-37)26(28(31)33)22-14-10-7-11-15-22/h6-16H,4-5,32-33H2,1-3H3.
What are the key properties of 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline?
2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline has a molecular weight of 520.66 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,5-diethyl-4-isocyanatophenyl)sulfanyl-5-isocyanato-3-methyl-4,6-diphenylaniline is sourced from PubChem (CID 56635406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).